Daily Papers

Deep Ensembles (DEs) demonstrate improved accuracy, calibration and robustness to perturbations over single neural networks partly due to their functional diversity. Particle-based variational inference (ParVI) methods enhance diversity by formalizing a repulsion term based on a network similarity kernel. However, weight-space repulsion is inefficient due to over-parameterization, while direct function-space repulsion has been found to produce little improvement over DEs. To sidestep these difficulties, we propose First-order Repulsive Deep Ensemble (FoRDE), an ensemble learning method based on ParVI, which performs repulsion in the space of first-order input gradients. As input gradients uniquely characterize a function up to translation and are much smaller in dimension than the weights, this method guarantees that ensemble members are functionally different. Intuitively, diversifying the input gradients encourages each network to learn different features, which is expected to improve the robustness of an ensemble. Experiments on image classification datasets and transfer learning tasks show that FoRDE significantly outperforms the gold-standard DEs and other ensemble methods in accuracy and calibration under covariate shift due to input perturbations.

As lung cancer evolves, the presence of enlarged and potentially malignant lymph nodes must be assessed to properly estimate disease progression and select the best treatment strategy. Following the clinical guidelines, estimation of short-axis diameter and mediastinum station are paramount for correct diagnosis. A method for accurate and automatic segmentation is hence decisive for quantitatively describing lymph nodes. In this study, the use of 3D convolutional neural networks, either through slab-wise schemes or the leveraging of downsampled entire volumes, is investigated. Furthermore, the potential impact from simple ensemble strategies is considered. As lymph nodes have similar attenuation values to nearby anatomical structures, we suggest using the knowledge of other organs as prior information to guide the segmentation task. To assess the segmentation and instance detection performances, a 5-fold cross-validation strategy was followed over a dataset of 120 contrast-enhanced CT volumes. For the 1178 lymph nodes with a short-axis diameter geq10 mm, our best performing approach reached a patient-wise recall of 92%, a false positive per patient ratio of 5, and a segmentation overlap of 80.5%. The method performs similarly well across all stations. Fusing a slab-wise and a full volume approach within an ensemble scheme generated the best performances. The anatomical priors guiding strategy is promising, yet a larger set than four organs appears needed to generate an optimal benefit. A larger dataset is also mandatory, given the wide range of expressions a lymph node can exhibit (i.e., shape, location, and attenuation), and contrast uptake variations.

Classic results establish that encouraging predictive diversity improves performance in ensembles of low-capacity models, e.g. through bagging or boosting. Here we demonstrate that these intuitions do not apply to high-capacity neural network ensembles (deep ensembles), and in fact the opposite is often true. In a large scale study of nearly 600 neural network classification ensembles, we examine a variety of interventions that trade off component model performance for predictive diversity. While such interventions can improve the performance of small neural network ensembles (in line with standard intuitions), they harm the performance of the large neural network ensembles most often used in practice. Surprisingly, we also find that discouraging predictive diversity is often benign in large-network ensembles, fully inverting standard intuitions. Even when diversity-promoting interventions do not sacrifice component model performance (e.g. using heterogeneous architectures and training paradigms), we observe an opportunity cost associated with pursuing increased predictive diversity. Examining over 1000 ensembles, we observe that the performance benefits of diverse architectures/training procedures are easily dwarfed by the benefits of simply using higher-capacity models, despite the fact that such higher capacity models often yield significantly less predictive diversity. Overall, our findings demonstrate that standard intuitions around predictive diversity, originally developed for low-capacity ensembles, do not directly apply to modern high-capacity deep ensembles. This work clarifies fundamental challenges to the goal of improving deep ensembles by making them more diverse, while suggesting an alternative path: simply forming ensembles from ever more powerful (and less diverse) component models.

Deep neural networks are powerful predictors for a variety of tasks. However, they do not capture uncertainty directly. Using neural network ensembles to quantify uncertainty is competitive with approaches based on Bayesian neural networks while benefiting from better computational scalability. However, building ensembles of neural networks is a challenging task because, in addition to choosing the right neural architecture or hyperparameters for each member of the ensemble, there is an added cost of training each model. We propose AutoDEUQ, an automated approach for generating an ensemble of deep neural networks. Our approach leverages joint neural architecture and hyperparameter search to generate ensembles. We use the law of total variance to decompose the predictive variance of deep ensembles into aleatoric (data) and epistemic (model) uncertainties. We show that AutoDEUQ outperforms probabilistic backpropagation, Monte Carlo dropout, deep ensemble, distribution-free ensembles, and hyper ensemble methods on a number of regression benchmarks.

A key challenge in the field of reinforcement learning is to develop agents that behave cautiously in novel situations. It is generally impossible to anticipate all situations that an autonomous system may face or what behavior would best avoid bad outcomes. An agent that can learn to be cautious would overcome this challenge by discovering for itself when and how to behave cautiously. In contrast, current approaches typically embed task-specific safety information or explicit cautious behaviors into the system, which is error-prone and imposes extra burdens on practitioners. In this paper, we present both a sequence of tasks where cautious behavior becomes increasingly non-obvious, as well as an algorithm to demonstrate that it is possible for a system to learn to be cautious. The essential features of our algorithm are that it characterizes reward function uncertainty without task-specific safety information and uses this uncertainty to construct a robust policy. Specifically, we construct robust policies with a k-of-N counterfactual regret minimization (CFR) subroutine given learned reward function uncertainty represented by a neural network ensemble. These policies exhibit caution in each of our tasks without any task-specific safety tuning. Our code is available at https://github.com/montaserFath/Learning-to-be-Cautious

Gradient Boosting Decision Tree (GBDT) are popular machine learning algorithms with implementations such as LightGBM and in popular machine learning toolkits like Scikit-Learn. Many implementations can only produce trees in an offline manner and in a greedy manner. We explore ways to convert existing GBDT implementations to known neural network architectures with minimal performance loss in order to allow decision splits to be updated in an online manner and provide extensions to allow splits points to be altered as a neural architecture search problem. We provide learning bounds for our neural network.

Typical neural network trainings have substantial variance in test-set performance between repeated runs, impeding hyperparameter comparison and training reproducibility. We present the following results towards understanding this variation. (1) Despite having significant variance on their test-sets, we demonstrate that standard CIFAR-10 and ImageNet trainings have very little variance in their performance on the test-distributions from which those test-sets are sampled, suggesting that variance is less of a practical issue than previously thought. (2) We present a simplifying statistical assumption which closely approximates the structure of the test-set accuracy distribution. (3) We argue that test-set variance is inevitable in the following two senses. First, we show that variance is largely caused by high sensitivity of the training process to initial conditions, rather than by specific sources of randomness like the data order and augmentations. Second, we prove that variance is unavoidable given the observation that ensembles of trained networks are well-calibrated. (4) We conduct preliminary studies of distribution-shift, fine-tuning, data augmentation and learning rate through the lens of variance between runs.

It has recently been conjectured that neural network solution sets reachable via stochastic gradient descent (SGD) are convex, considering permutation invariances (Entezari et al., 2022). This means that a linear path can connect two independent solutions with low loss, given the weights of one of the models are appropriately permuted. However, current methods to test this theory often require very wide networks to succeed. In this work, we conjecture that more generally, the SGD solution set is a "star domain" that contains a "star model" that is linearly connected to all the other solutions via paths with low loss values, modulo permutations. We propose the Starlight algorithm that finds a star model of a given learning task. We validate our claim by showing that this star model is linearly connected with other independently found solutions. As an additional benefit of our study, we demonstrate better uncertainty estimates on the Bayesian Model Averaging over the obtained star domain. Further, we demonstrate star models as potential substitutes for model ensembles. Our code is available at https://github.com/aktsonthalia/starlight.

Building efficient and effective generative models for neural network weights has been a research focus of significant interest that faces challenges posed by the high-dimensional weight spaces of modern neural networks and their symmetries. Several prior generative models are limited to generating partial neural network weights, particularly for larger models, such as ResNet and ViT. Those that do generate complete weights struggle with generation speed or require finetuning of the generated models. In this work, we present DeepWeightFlow, a Flow Matching model that operates directly in weight space to generate diverse and high-accuracy neural network weights for a variety of architectures, neural network sizes, and data modalities. The neural networks generated by DeepWeightFlow do not require fine-tuning to perform well and can scale to large networks. We apply Git Re-Basin and TransFusion for neural network canonicalization in the context of generative weight models to account for the impact of neural network permutation symmetries and to improve generation efficiency for larger model sizes. The generated networks excel at transfer learning, and ensembles of hundreds of neural networks can be generated in minutes, far exceeding the efficiency of diffusion-based methods. DeepWeightFlow models pave the way for more efficient and scalable generation of diverse sets of neural networks.

Neural network training is inherently sensitive to initialization and the randomness induced by stochastic gradient descent. However, it is unclear to what extent such effects lead to meaningfully different networks, either in terms of the models' weights or the underlying functions that were learned. In this work, we show that during the initial "chaotic" phase of training, even extremely small perturbations reliably causes otherwise identical training trajectories to diverge-an effect that diminishes rapidly over training time. We quantify this divergence through (i) L^2 distance between parameters, (ii) the loss barrier when interpolating between networks, (iii) L^2 and barrier between parameters after permutation alignment, and (iv) representational similarity between intermediate activations; revealing how perturbations across different hyperparameter or fine-tuning settings drive training trajectories toward distinct loss minima. Our findings provide insights into neural network training stability, with practical implications for fine-tuning, model merging, and diversity of model ensembles.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

Spiking neural networks have significant potential utility in robotics due to their high energy efficiency on specialized hardware, but proof-of-concept implementations have not yet typically achieved competitive performance or capability with conventional approaches. In this paper, we tackle one of the key practical challenges of scalability by introducing a novel modular ensemble network approach, where compact, localized spiking networks each learn and are solely responsible for recognizing places in a local region of the environment only. This modular approach creates a highly scalable system. However, it comes with a high-performance cost where a lack of global regularization at deployment time leads to hyperactive neurons that erroneously respond to places outside their learned region. Our second contribution introduces a regularization approach that detects and removes these problematic hyperactive neurons during the initial environmental learning phase. We evaluate this new scalable modular system on benchmark localization datasets Nordland and Oxford RobotCar, with comparisons to standard techniques NetVLAD, DenseVLAD, and SAD, and a previous spiking neural network system. Our system substantially outperforms the previous SNN system on its small dataset, but also maintains performance on 27 times larger benchmark datasets where the operation of the previous system is computationally infeasible, and performs competitively with the conventional localization systems.

We present a method for making neural network predictions robust to shifts from the training data distribution. The proposed method is based on making predictions via a diverse set of cues (called 'middle domains') and ensembling them into one strong prediction. The premise of the idea is that predictions made via different cues respond differently to a distribution shift, hence one should be able to merge them into one robust final prediction. We perform the merging in a straightforward but principled manner based on the uncertainty associated with each prediction. The evaluations are performed using multiple tasks and datasets (Taskonomy, Replica, ImageNet, CIFAR) under a wide range of adversarial and non-adversarial distribution shifts which demonstrate the proposed method is considerably more robust than its standard learning counterpart, conventional deep ensembles, and several other baselines.

Ensembling neural networks is an effective way to increase accuracy, and can often match the performance of individual larger models. This observation poses a natural question: given the choice between a deep ensemble and a single neural network with similar accuracy, is one preferable over the other? Recent work suggests that deep ensembles may offer distinct benefits beyond predictive power: namely, uncertainty quantification and robustness to dataset shift. In this work, we demonstrate limitations to these purported benefits, and show that a single (but larger) neural network can replicate these qualities. First, we show that ensemble diversity, by any metric, does not meaningfully contribute to an ensemble's uncertainty quantification on out-of-distribution (OOD) data, but is instead highly correlated with the relative improvement of a single larger model. Second, we show that the OOD performance afforded by ensembles is strongly determined by their in-distribution (InD) performance, and -- in this sense -- is not indicative of any "effective robustness". While deep ensembles are a practical way to achieve improvements to predictive power, uncertainty quantification, and robustness, our results show that these improvements can be replicated by a (larger) single model.

Recent studies have shown that reducing symmetries in neural networks enhances linear mode connectivity between networks without requiring parameter space alignment, leading to improved performance in linearly interpolated neural networks. However, in practical applications, neural network interpolation is rarely used; instead, ensembles of networks are more common. In this paper, we empirically investigate the impact of reducing symmetries on the performance of deep ensembles and Mixture of Experts (MoE) across five datasets. Additionally, to explore deeper linear mode connectivity, we introduce the Mixture of Interpolated Experts (MoIE). Our results show that deep ensembles built on asymmetric neural networks achieve significantly better performance as ensemble size increases compared to their symmetric counterparts. In contrast, our experiments do not provide conclusive evidence on whether reducing symmetries affects both MoE and MoIE architectures.

A growing body of research in continual learning focuses on the catastrophic forgetting problem. While many attempts have been made to alleviate this problem, the majority of the methods assume a single model in the continual learning setup. In this work, we question this assumption and show that employing ensemble models can be a simple yet effective method to improve continual performance. However, ensembles' training and inference costs can increase significantly as the number of models grows. Motivated by this limitation, we study different ensemble models to understand their benefits and drawbacks in continual learning scenarios. Finally, to overcome the high compute cost of ensembles, we leverage recent advances in neural network subspace to propose a computationally cheap algorithm with similar runtime to a single model yet enjoying the performance benefits of ensembles.

Brain stroke remains one of the principal causes of death and disability worldwide, yet most tabular-data prediction models still hover below the 95% accuracy threshold, limiting real-world utility. Addressing this gap, the present work develops and validates a completely data-driven and interpretable machine-learning framework designed to predict strokes using ten routinely gathered demographic, lifestyle, and clinical variables sourced from a public cohort of 4,981 records. We employ a detailed exploratory data analysis (EDA) to understand the dataset's structure and distribution, followed by rigorous data preprocessing, including handling missing values, outlier removal, and class imbalance correction using Synthetic Minority Over-sampling Technique (SMOTE). To streamline feature selection, point-biserial correlation and random-forest Gini importance were utilized, and ten varied algorithms-encompassing tree ensembles, boosting, kernel methods, and a multilayer neural network-were optimized using stratified five-fold cross-validation. Their predictions based on probabilities helped us build the proposed model, which included Random Forest, XGBoost, LightGBM, and a support-vector classifier, with logistic regression acting as a meta-learner. The proposed model achieved an accuracy rate of 97.2% and an F1-score of 97.15%, indicating a significant enhancement compared to the leading individual model, LightGBM, which had an accuracy of 91.4%. Our study's findings indicate that rigorous preprocessing, coupled with a diverse hybrid model, can convert low-cost tabular data into a nearly clinical-grade stroke-risk assessment tool.

In robotics, Spiking Neural Networks (SNNs) are increasingly recognized for their largely-unrealized potential energy efficiency and low latency particularly when implemented on neuromorphic hardware. Our paper highlights three advancements for SNNs in Visual Place Recognition (VPR). First, we propose Modular SNNs, where each SNN represents a set of non-overlapping geographically distinct places, enabling scalable networks for large environments. Secondly, we present Ensembles of Modular SNNs, where multiple networks represent the same place, significantly enhancing accuracy compared to single-network models. Our SNNs are compact and small, comprising only 1500 neurons and 474k synapses, which makes them ideally suited for ensembling due to this small size. Lastly, we investigate the role of sequence matching in SNN-based VPR, a technique where consecutive images are used to refine place recognition. We analyze the responsiveness of SNNs to ensembling and sequence matching compared to other VPR techniques. Our contributions highlight the viability of SNNs for VPR, offering scalable and robust solutions, paving the way for their application in various energy-sensitive robotic tasks.

Machine learning is now used in many areas of astrophysics, from detecting exoplanets in Kepler transit signals to removing telescope systematics. Recent work demonstrated the potential of using machine learning algorithms for atmospheric retrieval by implementing a random forest to perform retrievals in seconds that are consistent with the traditional, computationally-expensive nested-sampling retrieval method. We expand upon their approach by presenting a new machine learning model, plan-net, based on an ensemble of Bayesian neural networks that yields more accurate inferences than the random forest for the same data set of synthetic transmission spectra. We demonstrate that an ensemble provides greater accuracy and more robust uncertainties than a single model. In addition to being the first to use Bayesian neural networks for atmospheric retrieval, we also introduce a new loss function for Bayesian neural networks that learns correlations between the model outputs. Importantly, we show that designing machine learning models to explicitly incorporate domain-specific knowledge both improves performance and provides additional insight by inferring the covariance of the retrieved atmospheric parameters. We apply plan-net to the Hubble Space Telescope Wide Field Camera 3 transmission spectrum for WASP-12b and retrieve an isothermal temperature and water abundance consistent with the literature. We highlight that our method is flexible and can be expanded to higher-resolution spectra and a larger number of atmospheric parameters.

We study multiple rule-based and machine learning (ML) models for sepsis detection. We report the first neural network detection and prediction results on three categories of sepsis. We have used the retrospective Medical Information Mart for Intensive Care (MIMIC)-III dataset, restricted to intensive care unit (ICU) patients. Features for prediction were created from only common vital sign measurements. We show significant improvement of AUC score using neural network based ensemble model compared to single ML and rule-based models. For the detection of sepsis, severe sepsis, and septic shock, our model achieves an AUC of 0.97, 0.96 and 0.91, respectively. Four hours before the positive hours, it predicts the same three categories with an AUC of 0.90, 0.91 and 0.90 respectively. Further, we ranked the features and found that using six vital signs consistently provides higher detection and prediction AUC for all the models tested. Our novel ensemble model achieves highest AUC in detecting and predicting sepsis, severe sepsis, and septic shock in the MIMIC-III ICU patients, and is amenable to deployment in hospital settings.

There is a growing body of studies on applying deep learning to biometrics analysis. Certain circumstances, however, could impair the objective measures and accuracy of the proposed biometric data analysis methods. For instance, people with chronic pain (CP) unconsciously adapt specific body movements to protect themselves from injury or additional pain. Because there is no dedicated benchmark database to analyse this correlation, we considered one of the specific circumstances that potentially influence a person's biometrics during daily activities in this study and classified pain level and pain-related behaviour in the EmoPain database. To achieve this, we proposed a sparsely-connected recurrent neural networks (s-RNNs) ensemble with the gated recurrent unit (GRU) that incorporates multiple autoencoders using a shared training framework. This architecture is fed by multidimensional data collected from inertial measurement unit (IMU) and surface electromyography (sEMG) sensors. Furthermore, to compensate for variations in the temporal dimension that may not be perfectly represented in the latent space of s-RNNs, we fused hand-crafted features derived from information-theoretic approaches with represented features in the shared hidden state. We conducted several experiments which indicate that the proposed method outperforms the state-of-the-art approaches in classifying both pain level and pain-related behaviour.

This paper presents the first application of spiking neural networks (SNNs) for the classification of chronic lower back pain (CLBP) using the EmoPain dataset. Our work has two main contributions. We introduce Spike Threshold Adaptive Learning (STAL), a trainable encoder that effectively converts continuous biosignals into spike trains. Additionally, we propose an ensemble of Spiking Recurrent Neural Network (SRNN) classifiers for the multi-stream processing of sEMG and IMU data. To tackle the challenges of small sample size and class imbalance, we implement minority over-sampling with weighted sample replacement during batch creation. Our method achieves outstanding performance with an accuracy of 80.43%, AUC of 67.90%, F1 score of 52.60%, and Matthews Correlation Coefficient (MCC) of 0.437, surpassing traditional rate-based and latency-based encoding methods. The STAL encoder shows superior performance in preserving temporal dynamics and adapting to signal characteristics. Importantly, our approach (STAL-SRNN) outperforms the best deep learning method in terms of MCC, indicating better balanced class prediction. This research contributes to the development of neuromorphic computing for biosignal analysis. It holds promise for energy-efficient, wearable solutions in chronic pain management.

Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving forward and inverse problems involving partial differential equations (PDEs) by incorporating physical laws into the training process. However, the performance of PINNs is often hindered in real-world scenarios involving noisy observational data and missing physics, particularly in inverse problems. In this work, we propose an iterative multi-objective PINN ensemble Kalman filter (iPINNER) framework that improves the robustness and accuracy of PINNs in both forward and inverse problems by using the ensemble Kalman filter and the non-dominated sorting genetic algorithm III (NSGA-III). Specifically, NSGA-III is used as a multi-objective optimizer that can generate various ensemble members of PINNs along the optimal Pareto front, while accounting the model uncertainty in the solution space. These ensemble members are then utilized within the EnKF to assimilate noisy observational data. The EnKF's analysis is subsequently used to refine the data loss component for retraining the PINNs, thereby iteratively updating their parameters. The iterative procedure generates improved solutions to the PDEs. The proposed method is tested on two benchmark problems: the one-dimensional viscous Burgers equation and the time-fractional mixed diffusion-wave equation (TFMDWE). The numerical results show it outperforms standard PINNs in handling noisy data and missing physics.

Infectious diseases remain among the top contributors to human illness and death worldwide, among which many diseases produce epidemic waves of infection. The unavailability of specific drugs and ready-to-use vaccines to prevent most of these epidemics makes the situation worse. These force public health officials and policymakers to rely on early warning systems generated by reliable and accurate forecasts of epidemics. Accurate forecasts of epidemics can assist stakeholders in tailoring countermeasures, such as vaccination campaigns, staff scheduling, and resource allocation, to the situation at hand, which could translate to reductions in the impact of a disease. Unfortunately, most of these past epidemics exhibit nonlinear and non-stationary characteristics due to their spreading fluctuations based on seasonal-dependent variability and the nature of these epidemics. We analyse a wide variety of epidemic time series datasets using a maximal overlap discrete wavelet transform (MODWT) based autoregressive neural network and call it EWNet model. MODWT techniques effectively characterize non-stationary behavior and seasonal dependencies in the epidemic time series and improve the nonlinear forecasting scheme of the autoregressive neural network in the proposed ensemble wavelet network framework. From a nonlinear time series viewpoint, we explore the asymptotic stationarity of the proposed EWNet model to show the asymptotic behavior of the associated Markov Chain. We also theoretically investigate the effect of learning stability and the choice of hidden neurons in the proposal. From a practical perspective, we compare our proposed EWNet framework with several statistical, machine learning, and deep learning models. Experimental results show that the proposed EWNet is highly competitive compared to the state-of-the-art epidemic forecasting methods.

A natural strategy for continual learning is to weigh a Bayesian ensemble of fixed functions. This suggests that if a (single) neural network could be interpreted as an ensemble, one could design effective algorithms that learn without forgetting. To realize this possibility, we observe that a neural network classifier with N parameters can be interpreted as a weighted ensemble of N classifiers, and that in the lazy regime limit these classifiers are fixed throughout learning. We call these classifiers the neural tangent experts and show they output valid probability distributions over the labels. We then derive the likelihood and posterior probability of each expert given past data. Surprisingly, the posterior updates for these experts are equivalent to a scaled and projected form of stochastic gradient descent (SGD) over the network weights. Away from the lazy regime, networks can be seen as ensembles of adaptive experts which improve over time. These results offer a new interpretation of neural networks as Bayesian ensembles of experts, providing a principled framework for understanding and mitigating catastrophic forgetting in continual learning settings.

Source code segment authorship identification is the task of identifying the author of a source code segment through supervised learning. It has vast importance in plagiarism detection, digital forensics, and several other law enforcement issues. However, when a source code segment is written by multiple authors, typical author identification methods no longer work. Here, an author identification technique, capable of predicting the authorship of source code segments, even in the case of multiple authors, has been proposed which uses a stacking ensemble classifier. This proposed technique is built upon several deep neural networks, random forests and support vector machine classifiers. It has been shown that for identifying the author group, a single classification technique is no longer sufficient and using a deep neural network-based stacking ensemble method can enhance the accuracy significantly. The performance of the proposed technique has been compared with some existing methods which only deal with the source code segments written precisely by a single author. Despite the harder task of authorship identification for source code segments written by multiple authors, our proposed technique has achieved promising results evidenced by the identification accuracy, compared to the related works which only deal with code segments written by a single author.

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta functions. The training of ensembles relies on non-convexity of the loss landscape and random initialization of their individual members, making the resulting posterior approximation uncontrolled. This paper proposes a novel and principled method to tackle this limitation, minimizing an f-divergence between the true posterior and a kernel density estimator (KDE) in a function space. We analyze this objective from a combinatorial point of view, and show that it is submodular with respect to mixture components for any f. Subsequently, we consider the problem of greedy ensemble construction. From the marginal gain on the negative f-divergence, which quantifies an improvement in posterior approximation yielded by adding a new component into the KDE, we derive a novel diversity term for ensemble methods. The performance of our approach is demonstrated on computer vision out-of-distribution detection benchmarks in a range of architectures trained on multiple datasets. The source code of our method is made publicly available at https://github.com/Oulu-IMEDS/greedy_ensembles_training.

Deep Ensembles (DE) are a prominent approach for achieving excellent performance on key metrics such as accuracy, calibration, uncertainty estimation, and out-of-distribution detection. However, hardware limitations of real-world systems constrain to smaller ensembles and lower-capacity networks, significantly deteriorating their performance and properties. We introduce Packed-Ensembles (PE), a strategy to design and train lightweight structured ensembles by carefully modulating the dimension of their encoding space. We leverage grouped convolutions to parallelize the ensemble into a single shared backbone and forward pass to improve training and inference speeds. PE is designed to operate within the memory limits of a standard neural network. Our extensive research indicates that PE accurately preserves the properties of DE, such as diversity, and performs equally well in terms of accuracy, calibration, out-of-distribution detection, and robustness to distribution shift. We make our code available at https://github.com/ENSTA-U2IS/torch-uncertainty.

In this paper, ensembles of classifiers that exploit several data augmentation techniques and four signal representations for training Convolutional Neural Networks (CNNs) for audio classification are presented and tested on three freely available audio classification datasets: i) bird calls, ii) cat sounds, and iii) the Environmental Sound Classification dataset. The best performing ensembles combining data augmentation techniques with different signal representations are compared and shown to outperform the best methods reported in the literature on these datasets. The approach proposed here obtains state-of-the-art results in the widely used ESC-50 dataset. To the best of our knowledge, this is the most extensive study investigating ensembles of CNNs for audio classification. Results demonstrate not only that CNNs can be trained for audio classification but also that their fusion using different techniques works better than the stand-alone classifiers.

Nowadays, deep neural networks (DNNs) have become the main instrument for machine learning tasks within a wide range of domains, including vision, NLP, and speech. Meanwhile, in an important case of heterogenous tabular data, the advantage of DNNs over shallow counterparts remains questionable. In particular, there is no sufficient evidence that deep learning machinery allows constructing methods that outperform gradient boosting decision trees (GBDT), which are often the top choice for tabular problems. In this paper, we introduce Neural Oblivious Decision Ensembles (NODE), a new deep learning architecture, designed to work with any tabular data. In a nutshell, the proposed NODE architecture generalizes ensembles of oblivious decision trees, but benefits from both end-to-end gradient-based optimization and the power of multi-layer hierarchical representation learning. With an extensive experimental comparison to the leading GBDT packages on a large number of tabular datasets, we demonstrate the advantage of the proposed NODE architecture, which outperforms the competitors on most of the tasks. We open-source the PyTorch implementation of NODE and believe that it will become a universal framework for machine learning on tabular data.

Organic Solar Cells are a promising technology for solving the clean energy crisis in the world. However, generating candidate chemical compounds for solar cells is a time-consuming process requiring thousands of hours of laboratory analysis. For a solar cell, the most important property is the power conversion efficiency which is dependent on the highest occupied molecular orbitals (HOMO) values of the donor molecules. Recently, machine learning techniques have proved to be very useful in building predictive models for HOMO values of donor structures of Organic Photovoltaic Cells (OPVs). Since experimental datasets are limited in size, current machine learning models are trained on data derived from calculations based on density functional theory (DFT). Molecular line notations such as SMILES or InChI are popular input representations for describing the molecular structure of donor molecules. The two types of line representations encode different information, such as SMILES defines the bond types while InChi defines protonation. In this work, we present an ensemble deep neural network architecture, called SINet, which harnesses both the SMILES and InChI molecular representations to predict HOMO values and leverage the potential of transfer learning from a sizeable DFT-computed dataset- Harvard CEP to build more robust predictive models for relatively smaller HOPV datasets. Harvard CEP dataset contains molecular structures and properties for 2.3 million candidate donor structures for OPV while HOPV contains DFT-computed and experimental values of 350 and 243 molecules respectively. Our results demonstrate significant performance improvement from the use of transfer learning and leveraging both molecular representations.

There has been a recent surge of interest in modeling neural networks (NNs) as Gaussian processes. In the limit of a NN of infinite width the NN becomes equivalent to a Gaussian process. Here we demonstrate that for an ensemble of large, finite, fully connected networks with a single hidden layer the distribution of outputs at initialization is well described by a Gaussian perturbed by the fourth Hermite polynomial for weights drawn from a symmetric distribution. We show that the scale of the perturbation is inversely proportional to the number of units in the NN and that higher order terms decay more rapidly, thereby recovering the Edgeworth expansion. We conclude by observing that understanding how this perturbation changes under training would reveal the regimes in which the Gaussian process framework is valid to model NN behavior.

A very simple way to improve the performance of almost any machine learning algorithm is to train many different models on the same data and then to average their predictions. Unfortunately, making predictions using a whole ensemble of models is cumbersome and may be too computationally expensive to allow deployment to a large number of users, especially if the individual models are large neural nets. Caruana and his collaborators have shown that it is possible to compress the knowledge in an ensemble into a single model which is much easier to deploy and we develop this approach further using a different compression technique. We achieve some surprising results on MNIST and we show that we can significantly improve the acoustic model of a heavily used commercial system by distilling the knowledge in an ensemble of models into a single model. We also introduce a new type of ensemble composed of one or more full models and many specialist models which learn to distinguish fine-grained classes that the full models confuse. Unlike a mixture of experts, these specialist models can be trained rapidly and in parallel.

In this paper, we approach the problem of uncertainty quantification in deep learning through a predictive framework, which captures uncertainty in model parameters by specifying our assumptions about the predictive distribution of unseen future data. Under this view, we show that deep ensembling (Lakshminarayanan et al., 2017) is a fundamentally mis-specified model class, since it assumes that future data are supported on existing observations only -- a situation rarely encountered in practice. To address this limitation, we propose MixupMP, a method that constructs a more realistic predictive distribution using popular data augmentation techniques. MixupMP operates as a drop-in replacement for deep ensembles, where each ensemble member is trained on a random simulation from this predictive distribution. Grounded in the recently-proposed framework of Martingale posteriors (Fong et al., 2023), MixupMP returns samples from an implicitly defined Bayesian posterior. Our empirical analysis showcases that MixupMP achieves superior predictive performance and uncertainty quantification on various image classification datasets, when compared with existing Bayesian and non-Bayesian approaches.

We develop a data-driven model, introducing recent advances in machine learning to reservoir simulation. We use a conventional reservoir modeling tool to generate training set and a special ensemble of artificial neural networks (ANNs) to build a predictive model. The ANN-based model allows to reproduce the time dependence of fluids and pressure distribution within the computational cells of the reservoir model. We compare the performance of the ANN-based model with conventional reservoir modeling and illustrate that ANN-based model (1) is able to capture all the output parameters of the conventional model with very high accuracy and (2) demonstrate much higher computational performance. We finally elaborate on further options for research and developments within the area of reservoir modeling.

Several works have proposed Simplicity Bias (SB)---the tendency of standard training procedures such as Stochastic Gradient Descent (SGD) to find simple models---to justify why neural networks generalize well [Arpit et al. 2017, Nakkiran et al. 2019, Soudry et al. 2018]. However, the precise notion of simplicity remains vague. Furthermore, previous settings that use SB to theoretically justify why neural networks generalize well do not simultaneously capture the non-robustness of neural networks---a widely observed phenomenon in practice [Goodfellow et al. 2014, Jo and Bengio 2017]. We attempt to reconcile SB and the superior standard generalization of neural networks with the non-robustness observed in practice by designing datasets that (a) incorporate a precise notion of simplicity, (b) comprise multiple predictive features with varying levels of simplicity, and (c) capture the non-robustness of neural networks trained on real data. Through theory and empirics on these datasets, we make four observations: (i) SB of SGD and variants can be extreme: neural networks can exclusively rely on the simplest feature and remain invariant to all predictive complex features. (ii) The extreme aspect of SB could explain why seemingly benign distribution shifts and small adversarial perturbations significantly degrade model performance. (iii) Contrary to conventional wisdom, SB can also hurt generalization on the same data distribution, as SB persists even when the simplest feature has less predictive power than the more complex features. (iv) Common approaches to improve generalization and robustness---ensembles and adversarial training---can fail in mitigating SB and its pitfalls. Given the role of SB in training neural networks, we hope that the proposed datasets and methods serve as an effective testbed to evaluate novel algorithmic approaches aimed at avoiding the pitfalls of SB.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Cyberbullying or Online harassment detection on social media for various major languages is currently being given a good amount of focus by researchers worldwide. Being the seventh most speaking language in the world and increasing usage of online platform among the Bengali speaking people urge to find effective detection technique to handle the online harassment. In this paper, we have proposed binary and multiclass classification model using hybrid neural network for bully expression detection in Bengali language. We have used 44,001 users comments from popular public Facebook pages, which fall into five classes - Non-bully, Sexual, Threat, Troll and Religious. We have examined the performance of our proposed models from different perspective. Our binary classification model gives 87.91% accuracy, whereas introducing ensemble technique after neural network for multiclass classification, we got 85% accuracy.

In this paper, we proposed a effective but extensible residual one-dimensional convolution neural network as base network, based on the this network, we proposed four subnets to explore the features of skeleton sequences from each aspect. Given a skeleton sequences, the spatial information are encoded into the skeleton joints coordinate in a frame and the temporal information are present by multiple frames. Limited by the skeleton sequence representations, two-dimensional convolution neural network cannot be used directly, we chose one-dimensional convolution layer as the basic layer. Each sub network could extract discriminative features from different aspects. Our first subnet is a two-stream network which could explore both temporal and spatial information. The second is a body-parted network, which could gain micro spatial features and macro temporal features. The third one is an attention network, the main contribution of which is to focus the key frames and feature channels which high related with the action classes in a skeleton sequence. One frame-difference network, as the last subnet, mainly processes the joints changes between the consecutive frames. Four subnets ensemble together by late fusion, the key problem of ensemble method is each subnet should have a certain performance and between the subnets, there are diversity existing. Each subnet shares a wellperformance basenet and differences between subnets guaranteed the diversity. Experimental results show that the ensemble network gets a state-of-the-art performance on three widely used datasets.

The human brain is autonomously active, being characterized by a self-sustained neural activity which would be present even in the absence of external sensory stimuli. Here we study the interrelation between the self-sustained activity in autonomously active recurrent neural nets and external sensory stimuli. There is no a priori semantical relation between the influx of external stimuli and the patterns generated internally by the autonomous and ongoing brain dynamics. The question then arises when and how are semantic correlations between internal and external dynamical processes learned and built up? We study this problem within the paradigm of transient state dynamics for the neural activity in recurrent neural nets, i.e. for an autonomous neural activity characterized by an infinite time-series of transiently stable attractor states. We propose that external stimuli will be relevant during the sensitive periods, {\it viz} the transition period between one transient state and the subsequent semi-stable attractor. A diffusive learning signal is generated unsupervised whenever the stimulus influences the internal dynamics qualitatively. For testing we have presented to the model system stimuli corresponding to the bars and stripes problem. We found that the system performs a non-linear independent component analysis on its own, being continuously and autonomously active. This emergent cognitive capability results here from a general principle for the neural dynamics, the competition between neural ensembles.

Proteins move and deform to ensure their biological functions. Despite significant progress in protein structure prediction, approximating conformational ensembles at physiological conditions remains a fundamental open problem. This paper presents a novel perspective on the problem by directly targeting continuous compact representations of protein motions inferred from sparse experimental observations. We develop a task-specific loss function enforcing data symmetries, including scaling and permutation operations. Our method PETIMOT (Protein sEquence and sTructure-based Inference of MOTions) leverages transfer learning from pre-trained protein language models through an SE(3)-equivariant graph neural network. When trained and evaluated on the Protein Data Bank, PETIMOT shows superior performance in time and accuracy, capturing protein dynamics, particularly large/slow conformational changes, compared to state-of-the-art flow-matching approaches and traditional physics-based models.

Deep ensembles (DE) have been successful in improving model performance by learning diverse members via the stochasticity of random initialization. While recent works have attempted to promote further diversity in DE via hyperparameters or regularizing loss functions, these methods primarily still rely on a stochastic approach to explore the hypothesis space. In this work, we present Multi-Symmetry Ensembles (MSE), a framework for constructing diverse ensembles by capturing the multiplicity of hypotheses along symmetry axes, which explore the hypothesis space beyond stochastic perturbations of model weights and hyperparameters. We leverage recent advances in contrastive representation learning to create models that separately capture opposing hypotheses of invariant and equivariant functional classes and present a simple ensembling approach to efficiently combine appropriate hypotheses for a given task. We show that MSE effectively captures the multiplicity of conflicting hypotheses that is often required in large, diverse datasets like ImageNet. As a result of their inherent diversity, MSE improves classification performance, uncertainty quantification, and generalization across a series of transfer tasks.

Continual learning with an increasing number of classes is a challenging task. The difficulty rises when each example is presented exactly once, which requires the model to learn online. Recent methods with classic parameter optimization procedures have been shown to struggle in such setups or have limitations like non-differentiable components or memory buffers. For this reason, we present the fully differentiable ensemble method that allows us to efficiently train an ensemble of neural networks in the end-to-end regime. The proposed technique achieves SOTA results without a memory buffer and clearly outperforms the reference methods. The conducted experiments have also shown a significant increase in the performance for small ensembles, which demonstrates the capability of obtaining relatively high classification accuracy with a reduced number of classifiers.

Deep Ensembles are a simple, reliable, and effective method of improving both the predictive performance and uncertainty estimates of deep learning approaches. However, they are widely criticised as being computationally expensive, due to the need to deploy multiple independent models. Recent work has challenged this view, showing that for predictive accuracy, ensembles can be more computationally efficient (at inference) than scaling single models within an architecture family. This is achieved by cascading ensemble members via an early-exit approach. In this work, we investigate extending these efficiency gains to tasks related to uncertainty estimation. As many such tasks, e.g. selective classification, are binary classification, our key novel insight is to only pass samples within a window close to the binary decision boundary to later cascade stages. Experiments on ImageNet-scale data across a number of network architectures and uncertainty tasks show that the proposed window-based early-exit approach is able to achieve a superior uncertainty-computation trade-off compared to scaling single models. For example, a cascaded EfficientNet-B2 ensemble is able to achieve similar coverage at 5% risk as a single EfficientNet-B4 with <30% the number of MACs. We also find that cascades/ensembles give more reliable improvements on OOD data vs scaling models up. Code for this work is available at: https://github.com/Guoxoug/window-early-exit.

Neural networks are very effective when trained on large datasets for a large number of iterations. However, when they are trained on non-stationary streams of data and in an online fashion, their performance is reduced (1) by the online setup, which limits the availability of data, (2) due to catastrophic forgetting because of the non-stationary nature of the data. Furthermore, several recent works (Caccia et al., 2022; Lange et al., 2023) arXiv:2205.13452 showed that replay methods used in continual learning suffer from the stability gap, encountered when evaluating the model continually (rather than only on task boundaries). In this article, we study the effect of model ensembling as a way to improve performance and stability in online continual learning. We notice that naively ensembling models coming from a variety of training tasks increases the performance in online continual learning considerably. Starting from this observation, and drawing inspirations from semi-supervised learning ensembling methods, we use a lightweight temporal ensemble that computes the exponential moving average of the weights (EMA) at test time, and show that it can drastically increase the performance and stability when used in combination with several methods from the literature.

The structure of biological neural circuits-modular, hierarchical, and sparsely interconnected-reflects an efficient trade-off between wiring cost, functional specialization, and robustness. These principles offer valuable insights for artificial neural network (ANN) design, especially as networks grow in depth and scale. Sparsity, in particular, has been widely explored for reducing memory and computation, improving speed, and enhancing generalization. Motivated by systems neuroscience findings, we explore how patterns of functional connectivity in the mouse visual cortex-specifically, ensemble-to-ensemble communication, can inform ANN design. We introduce G2GNet, a novel architecture that imposes sparse, modular connectivity across feedforward layers. Despite having significantly fewer parameters than fully connected models, G2GNet achieves superior accuracy on standard vision benchmarks. To our knowledge, this is the first architecture to incorporate biologically observed functional connectivity patterns as a structural bias in ANN design. We complement this static bias with a dynamic sparse training (DST) mechanism that prunes and regrows edges during training. We also propose a Hebbian-inspired rewiring rule based on activation correlations, drawing on principles of biological plasticity. G2GNet achieves up to 75% sparsity while improving accuracy by up to 4.3% on benchmarks, including Fashion-MNIST, CIFAR-10, and CIFAR-100, outperforming dense baselines with far fewer computations.

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.

With advancement in deep neural network (DNN), recent state-of-the-art (SOTA) image superresolution (SR) methods have achieved impressive performance using deep residual network with dense skip connections. While these models perform well on benchmark dataset where low-resolution (LR) images are constructed from high-resolution (HR) references with known blur kernel, real image SR is more challenging when both images in the LR-HR pair are collected from real cameras. Based on existing dense residual networks, a Gaussian process based neural architecture search (GP-NAS) scheme is utilized to find candidate network architectures using a large search space by varying the number of dense residual blocks, the block size and the number of features. A suite of heterogeneous models with diverse network structure and hyperparameter are selected for model-ensemble to achieve outstanding performance in real image SR. The proposed method won the first place in all three tracks of the AIM 2020 Real Image Super-Resolution Challenge.

It is of great significance to estimate the performance of a given model architecture without training in the application of Neural Architecture Search (NAS) as it may take a lot of time to evaluate the performance of an architecture. In this paper, a novel NAS framework called GP-NAS-ensemble is proposed to predict the performance of a neural network architecture with a small training dataset. We make several improvements on the GP-NAS model to make it share the advantage of ensemble learning methods. Our method ranks second in the CVPR2022 second lightweight NAS challenge performance prediction track.

Linear Mode Connectivity (LMC) refers to the phenomenon that performance remains consistent for linearly interpolated models in the parameter space. For independently optimized model pairs from different random initializations, achieving LMC is considered crucial for validating the stable success of the non-convex optimization in modern machine learning models and for facilitating practical parameter-based operations such as model merging. While LMC has been achieved for neural networks by considering the permutation invariance of neurons in each hidden layer, its attainment for other models remains an open question. In this paper, we first achieve LMC for soft tree ensembles, which are tree-based differentiable models extensively used in practice. We show the necessity of incorporating two invariances: subtree flip invariance and splitting order invariance, which do not exist in neural networks but are inherent to tree architectures, in addition to permutation invariance of trees. Moreover, we demonstrate that it is even possible to exclude such additional invariances while keeping LMC by designing decision list-based tree architectures, where such invariances do not exist by definition. Our findings indicate the significance of accounting for architecture-specific invariances in achieving LMC.

In Multi-Task Learning (MTL), tasks may compete and limit the performance achieved on each other, rather than guiding the optimization to a solution, superior to all its single-task trained counterparts. Since there is often not a unique solution optimal for all tasks, practitioners have to balance tradeoffs between tasks' performance, and resort to optimality in the Pareto sense. Most MTL methodologies either completely neglect this aspect, and instead of aiming at learning a Pareto Front, produce one solution predefined by their optimization schemes, or produce diverse but discrete solutions. Recent approaches parameterize the Pareto Front via neural networks, leading to complex mappings from tradeoff to objective space. In this paper, we conjecture that the Pareto Front admits a linear parameterization in parameter space, which leads us to propose Pareto Manifold Learning, an ensembling method in weight space. Our approach produces a continuous Pareto Front in a single training run, that allows to modulate the performance on each task during inference. Experiments on multi-task learning benchmarks, ranging from image classification to tabular datasets and scene understanding, show that Pareto Manifold Learning outperforms state-of-the-art single-point algorithms, while learning a better Pareto parameterization than multi-point baselines.

In contrast to classical reinforcement learning, distributional reinforcement learning algorithms aim to learn the distribution of returns rather than their expected value. Since the nature of the return distribution is generally unknown a priori or arbitrarily complex, a common approach finds approximations within a set of representable, parametric distributions. Typically, this involves a projection of the unconstrained distribution onto the set of simplified distributions. We argue that this projection step entails a strong inductive bias when coupled with neural networks and gradient descent, thereby profoundly impacting the generalization behavior of learned models. In order to facilitate reliable uncertainty estimation through diversity, this work studies the combination of several different projections and representations in a distributional ensemble. We establish theoretical properties of such projection ensembles and derive an algorithm that uses ensemble disagreement, measured by the average 1-Wasserstein distance, as a bonus for deep exploration. We evaluate our algorithm on the behavior suite benchmark and find that diverse projection ensembles lead to significant performance improvements over existing methods on a wide variety of tasks with the most pronounced gains in directed exploration problems.

In the last few years, several techniques for facial manipulation in videos have been successfully developed and made available to the masses (i.e., FaceSwap, deepfake, etc.). These methods enable anyone to easily edit faces in video sequences with incredibly realistic results and a very little effort. Despite the usefulness of these tools in many fields, if used maliciously, they can have a significantly bad impact on society (e.g., fake news spreading, cyber bullying through fake revenge porn). The ability of objectively detecting whether a face has been manipulated in a video sequence is then a task of utmost importance. In this paper, we tackle the problem of face manipulation detection in video sequences targeting modern facial manipulation techniques. In particular, we study the ensembling of different trained Convolutional Neural Network (CNN) models. In the proposed solution, different models are obtained starting from a base network (i.e., EfficientNetB4) making use of two different concepts: (i) attention layers; (ii) siamese training. We show that combining these networks leads to promising face manipulation detection results on two publicly available datasets with more than 119000 videos.

Many real-world applications reveal difficulties in learning classifiers from imbalanced data. The rising big data era has been witnessing more classification tasks with large-scale but extremely imbalance and low-quality datasets. Most of existing learning methods suffer from poor performance or low computation efficiency under such a scenario. To tackle this problem, we conduct deep investigations into the nature of class imbalance, which reveals that not only the disproportion between classes, but also other difficulties embedded in the nature of data, especially, noises and class overlapping, prevent us from learning effective classifiers. Taking those factors into consideration, we propose a novel framework for imbalance classification that aims to generate a strong ensemble by self-paced harmonizing data hardness via under-sampling. Extensive experiments have shown that this new framework, while being very computationally efficient, can lead to robust performance even under highly overlapping classes and extremely skewed distribution. Note that, our methods can be easily adapted to most of existing learning methods (e.g., C4.5, SVM, GBDT and Neural Network) to boost their performance on imbalanced data.

The focus of this paper is dynamic gesture recognition in the context of the interaction between humans and machines. We propose a model consisting of two sub-networks, a transformer and an ordered-neuron long-short-term-memory (ON-LSTM) based recurrent neural network (RNN). Each sub-network is trained to perform the task of gesture recognition using only skeleton joints. Since each sub-network extracts different types of features due to the difference in architecture, the knowledge can be shared between the sub-networks. Through knowledge distillation, the features and predictions from each sub-network are fused together into a new fusion classifier. In addition, a cyclical learning rate can be used to generate a series of models that are combined in an ensemble, in order to yield a more generalizable prediction. The proposed ensemble of knowledge-sharing models exhibits an overall accuracy of 86.11% using only skeleton information, as tested using the Dynamic Hand Gesture-14/28 dataset

Mitotic figures are classified into typical and atypical variants, with atypical counts correlating strongly with tumor aggressiveness. Accurate differentiation is therefore essential for patient prognostication and resource allocation, yet remains challenging even for expert pathologists. Here, we leveraged Pathology Foundation Models (PFMs) pre-trained on large histopathology datasets and applied parameter-efficient fine-tuning via low-rank adaptation. In addition, we incorporated ConvNeXt V2, a state-of-the-art convolutional neural network architecture, to complement PFMs. During training, we employed a fisheye transform to emphasize mitoses and Fourier Domain Adaptation using ImageNet target images. Finally, we ensembled multiple PFMs to integrate complementary morphological insights, achieving competitive balanced accuracy on the Preliminary Evaluation Phase dataset.

Large transformer models can highly improve Answer Sentence Selection (AS2) tasks, but their high computational costs prevent their use in many real-world applications. In this paper, we explore the following research question: How can we make the AS2 models more accurate without significantly increasing their model complexity? To address the question, we propose a Multiple Heads Student architecture (named CERBERUS), an efficient neural network designed to distill an ensemble of large transformers into a single smaller model. CERBERUS consists of two components: a stack of transformer layers that is used to encode inputs, and a set of ranking heads; unlike traditional distillation technique, each of them is trained by distilling a different large transformer architecture in a way that preserves the diversity of the ensemble members. The resulting model captures the knowledge of heterogeneous transformer models by using just a few extra parameters. We show the effectiveness of CERBERUS on three English datasets for AS2; our proposed approach outperforms all single-model distillations we consider, rivaling the state-of-the-art large AS2 models that have 2.7x more parameters and run 2.5x slower. Code for our model is available at https://github.com/amazon-research/wqa-cerberus

In this paper we present two deep-learning systems that competed at SemEval-2018 Task 3 "Irony detection in English tweets". We design and ensemble two independent models, based on recurrent neural networks (Bi-LSTM), which operate at the word and character level, in order to capture both the semantic and syntactic information in tweets. Our models are augmented with a self-attention mechanism, in order to identify the most informative words. The embedding layer of our word-level model is initialized with word2vec word embeddings, pretrained on a collection of 550 million English tweets. We did not utilize any handcrafted features, lexicons or external datasets as prior information and our models are trained end-to-end using back propagation on constrained data. Furthermore, we provide visualizations of tweets with annotations for the salient tokens of the attention layer that can help to interpret the inner workings of the proposed models. We ranked 2nd out of 42 teams in Subtask A and 2nd out of 31 teams in Subtask B. However, post-task-completion enhancements of our models achieve state-of-the-art results ranking 1st for both subtasks.

Customer churn, the discontinuation of services by existing customers, poses a significant challenge to the telecommunications industry. This paper proposes a novel adaptive ensemble learning framework for highly accurate customer churn prediction. The framework integrates multiple base models, including XGBoost, LightGBM, LSTM, a Multi-Layer Perceptron (MLP) neural network, and Support Vector Machine (SVM). These models are strategically combined using a stacking ensemble method, further enhanced by meta-feature generation from base model predictions. A rigorous data preprocessing pipeline, coupled with a multi-faceted feature engineering approach, optimizes model performance. The framework is evaluated on three publicly available telecom churn datasets, demonstrating substantial accuracy improvements over state-of-the-art techniques. The research achieves a remarkable 99.28% accuracy, signifying a major advancement in churn prediction.The implications of this research for developing proactive customer retention strategies withinthe telecommunications industry are discussed.

It is impossible today to pretend that the practice of machine learning is compatible with the idea that training and testing data follow the same distribution. Several authors have recently used ensemble techniques to show how scenarios involving multiple data distributions are best served by representations that are both richer than those obtained by regularizing for the best in-distribution performance, and richer than those obtained under the influence of the implicit sparsity bias of common stochastic gradient procedures. This contribution investigates the use of very high dropout rates instead of ensembles to obtain such rich representations. Although training a deep network from scratch using such dropout rates is virtually impossible, fine-tuning a large pre-trained model under such conditions is not only possible but also achieves out-of-distribution performances that exceed those of both ensembles and weight averaging methods such as model soups. This result has practical significance because the importance of the fine-tuning scenario has considerably grown in recent years. This result also provides interesting insights on the nature of rich representations and on the intrinsically linear nature of fine-tuning a large network using a comparatively small dataset.

Despite remarkable progress achieved, most neural architecture search (NAS) methods focus on searching for one single accurate and robust architecture. To further build models with better generalization capability and performance, model ensemble is usually adopted and performs better than stand-alone models. Inspired by the merits of model ensemble, we propose to search for multiple diverse models simultaneously as an alternative way to find powerful models. Searching for ensembles is non-trivial and has two key challenges: enlarged search space and potentially more complexity for the searched model. In this paper, we propose a one-shot neural ensemble architecture search (NEAS) solution that addresses the two challenges. For the first challenge, we introduce a novel diversity-based metric to guide search space shrinking, considering both the potentiality and diversity of candidate operators. For the second challenge, we enable a new search dimension to learn layer sharing among different models for efficiency purposes. The experiments on ImageNet clearly demonstrate that our solution can improve the supernet's capacity of ranking ensemble architectures, and further lead to better search results. The discovered architectures achieve superior performance compared with state-of-the-arts such as MobileNetV3 and EfficientNet families under aligned settings. Moreover, we evaluate the generalization ability and robustness of our searched architecture on the COCO detection benchmark and achieve a 3.1% improvement on AP compared with MobileNetV3. Codes and models are available at https://github.com/researchmm/NEAS.

Bayesian neural networks (BNN) and deep ensembles are principled approaches to estimate the predictive uncertainty of a deep learning model. However their practicality in real-time, industrial-scale applications are limited due to their heavy memory and inference cost. This motivates us to study principled approaches to high-quality uncertainty estimation that require only a single deep neural network (DNN). By formalizing the uncertainty quantification as a minimax learning problem, we first identify input distance awareness, i.e., the model's ability to quantify the distance of a testing example from the training data in the input space, as a necessary condition for a DNN to achieve high-quality (i.e., minimax optimal) uncertainty estimation. We then propose Spectral-normalized Neural Gaussian Process (SNGP), a simple method that improves the distance-awareness ability of modern DNNs, by adding a weight normalization step during training and replacing the output layer with a Gaussian process. On a suite of vision and language understanding tasks and on modern architectures (Wide-ResNet and BERT), SNGP is competitive with deep ensembles in prediction, calibration and out-of-domain detection, and outperforms the other single-model approaches.

Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative neural network on a structural ensemble of a drug-target protein, e.g. SARS-CoV-2 Spike protein, obtained from computationally expensive molecular simulations. Model tasks involve characterizing the distinct structural fluctuations of the protein bound to various drug molecules, as well as efficient generation of protein conformations that can serve as an complement of a molecular simulation engine. Specifically, we present a geometric autoencoder framework to learn separate latent space encodings of the intrinsic and extrinsic geometries of the protein structure. For this purpose, the proposed Protein Geometric AutoEncoder (ProGAE) model is trained on the protein contact map and the orientation of the backbone bonds of the protein. Using ProGAE latent embeddings, we reconstruct and generate the conformational ensemble of a protein at or near the experimental resolution, while gaining better interpretability and controllability in term of protein structure generation from the learned latent space. Additionally, ProGAE models are transferable to a different state of the same protein or to a new protein of different size, where only the dense layer decoding from the latent representation needs to be retrained. Results show that our geometric learning-based method enjoys both accuracy and efficiency for generating complex structural variations, charting the path toward scalable and improved approaches for analyzing and enhancing high-cost simulations of drug-target proteins.

Large language models (LLMs) and agent-based frameworks have advanced rapidly, enabling diverse applications. Yet, with the proliferation of models and agentic strategies, practitioners face substantial uncertainty in selecting the best configuration for a downstream task. Prior studies show that different agents and backbones exhibit complementary strengths, and that larger models are not always superior, underscoring the need for adaptive routing mechanisms. Existing approaches to agent routing, however, often emphasize cost efficiency while overlooking the fine-grained contextual and relational structure inherent in QA tasks. In this paper, we propose tAgentRouter, a framework that formulates multi-agent QA as a knowledge-graph-guided routing problem supervised by empirical performance signals. Specifically, we convert QA instance into a knowledge graph that jointly encodes queries, contextual entities, and agents, and then train a heterogeneous graph neural network (GNN) to propagate information across node types and produce task-aware routing distributions over agents. By leveraging soft supervision and weighted aggregation of agent outputs, AgentRouter learns principled collaboration schemes that capture the complementary strengths of diverse agents. Extensive experiments demonstrate that our framework consistently outperforms single-agent and ensemble baselines, while generalizing across benchmarks and LLM backbones. These results highlight the effectiveness and robustness of graph-supervised multi-agent routing for question answering.

The Kov\'ats Retention index (RI) is a quantity measured using gas chromatography and commonly used in the identification of chemical structures. Creating libraries of observed RI values is a laborious task, so we explore the use of a deep neural network for predicting RI values from structure for standard semipolar columns. This network generated predictions with a mean absolute error of 15.1 and, in a quantification of the tail of the error distribution, a 95th percentile absolute error of 46.5. Because of the Artificial Intelligence Retention Indices (AIRI) network's accuracy, it was used to predict RI values for the NIST EI-MS spectral libraries. These RI values are used to improve chemical identification methods and the quality of the library. Estimating uncertainty is an important practical need when using prediction models. To quantify the uncertainty of our network for each individual prediction, we used the outputs of an ensemble of 8 networks to calculate a predicted standard deviation for each RI value prediction. This predicted standard deviation was corrected to follow the error between observed and predicted RI values. The Z scores using these predicted standard deviations had a standard deviation of 1.52 and a 95th percentile absolute Z score corresponding to a mean RI value of 42.6.

Time-series forecasting is one of the most active research topics in artificial intelligence. Applications in real-world time series should consider two factors for achieving reliable predictions: modeling dynamic dependencies among multiple variables and adjusting the model's intrinsic hyperparameters. A still open gap in that literature is that statistical and ensemble learning approaches systematically present lower predictive performance than deep learning methods. They generally disregard the data sequence aspect entangled with multivariate data represented in more than one time series. Conversely, this work presents a novel neural network architecture for time-series forecasting that combines the power of graph evolution with deep recurrent learning on distinct data distributions; we named our method Recurrent Graph Evolution Neural Network (ReGENN). The idea is to infer multiple multivariate relationships between co-occurring time-series by assuming that the temporal data depends not only on inner variables and intra-temporal relationships (i.e., observations from itself) but also on outer variables and inter-temporal relationships (i.e., observations from other-selves). An extensive set of experiments was conducted comparing ReGENN with dozens of ensemble methods and classical statistical ones, showing sound improvement of up to 64.87% over the competing algorithms. Furthermore, we present an analysis of the intermediate weights arising from ReGENN, showing that by looking at inter and intra-temporal relationships simultaneously, time-series forecasting is majorly improved if paying attention to how multiple multivariate data synchronously evolve.

This paper introduces the N-Way Self-Evaluating Deliberation (NSED) protocol, a Runtime Mixture-of-Models (MoM) architecture that constructs emergent composite models from a plurality of distinct expert agents. Unlike traditional Mixture-of-Experts (MoE) which rely on static gating networks, NSED employs a Dynamic Expertise Broker - a runtime optimization engine that treats model selection as a variation of the Knapsack Problem, binding heterogeneous checkpoints to functional roles based on live telemetry and cost constraints. At the execution layer, we formalize deliberation as a Macro-Scale Recurrent Neural Network (RNN), where the consensus state loops back through a semantic forget gate to enable iterative refinement without proportional VRAM scaling. Key components include an orchestration fabric for trustless N-to-N peer review, a Quadratic Voting activation function for non-linear consensus, and a feedback-driven state update. Empirical validation on challenging benchmarks (AIME 2025, LiveCodeBench) demonstrates that this topology allows ensembles of small (less than 20B) consumer-grade models to match or exceed the performance of state-of-the-art 100B+ parameter models, establishing a new hardware arbitrage efficiency frontier. Furthermore, testing on the DarkBench safety suite reveals intrinsic alignment properties, with peer-mediated correction reducing sycophancy scores below that of any individual agent.

This paper attempts to analyze the effectiveness of deep learning for tabular data processing. It is believed that decision trees and their ensembles is the leading method in this domain, and deep neural networks must be content with computer vision and so on. But the deep neural network is a framework for building gradient-based hierarchical representations, and this key feature should be able to provide the best processing of generic structured (tabular) data, not just image matrices and audio spectrograms. This problem is considered through the prism of the Weather Prediction track in the Yandex Shifts challenge (in other words, the Yandex Shifts Weather task). This task is a variant of the classical tabular data regression problem. It is also connected with another important problem: generalization and uncertainty in machine learning. This paper proposes an end-to-end algorithm for solving the problem of regression with uncertainty on tabular data, which is based on the combination of four ideas: 1) deep ensemble of self-normalizing neural networks, 2) regression as parameter estimation of the Gaussian target error distribution, 3) hierarchical multitask learning, and 4) simple data preprocessing. Three modifications of the proposed algorithm form the top-3 leaderboard of the Yandex Shifts Weather challenge respectively. This paper considers that this success has occurred due to the fundamental properties of the deep learning algorithm, and tries to prove this.

Multi-class classification methods that produce sets of probabilistic classifiers, such as ensemble learning methods, are able to model aleatoric and epistemic uncertainty. Aleatoric uncertainty is then typically quantified via the Bayes error, and epistemic uncertainty via the size of the set. In this paper, we extend the notion of calibration, which is commonly used to evaluate the validity of the aleatoric uncertainty representation of a single probabilistic classifier, to assess the validity of an epistemic uncertainty representation obtained by sets of probabilistic classifiers. Broadly speaking, we call a set of probabilistic classifiers calibrated if one can find a calibrated convex combination of these classifiers. To evaluate this notion of calibration, we propose a novel nonparametric calibration test that generalizes an existing test for single probabilistic classifiers to the case of sets of probabilistic classifiers. Making use of this test, we empirically show that ensembles of deep neural networks are often not well calibrated.

One of the major difficulties in medical image segmentation is the high variability of these images, which is caused by their origin (multi-centre), the acquisition protocols (multi-parametric), as well as the variability of human anatomy, the severity of the illness, the effect of age and gender, among others. The problem addressed in this work is the automatic semantic segmentation of lumbar spine Magnetic Resonance images using convolutional neural networks. The purpose is to assign a class label to each pixel of an image. Classes were defined by radiologists and correspond to different structural elements like vertebrae, intervertebral discs, nerves, blood vessels, and other tissues. The proposed network topologies are variants of the U-Net architecture. Several complementary blocks were used to define the variants: Three types of convolutional blocks, spatial attention models, deep supervision and multilevel feature extractor. This document describes the topologies and analyses the results of the neural network designs that obtained the most accurate segmentations. Several of the proposed designs outperform the standard U-Net used as baseline, especially when used in ensembles where the output of multiple neural networks is combined according to different strategies.

Reciprocity is a fundamental symmetry present in many natural phenomena and engineered systems. Distinct situations where this symmetry is broken are typically grouped under the umbrella term "nonreciprocity", colloquially defined by: the action of A on B neq the action of B on A. In this review, we elucidate what nonreciprocity is by providing an introduction to its most salient classes: nonvariational dynamics, violations of Newton's third law, broken detailed balance, nonreciprocal responses and nonreciprocity of arbitrary linear operators. Next, we point out where to find these manifestations of non-reciprocity, from ensembles of particles with field mediated interactions to synthetic neural networks and open quantum systems. Given this breadth of contexts and the lack of an all-encompassing definition, it makes it all the more intriguing that some general conclusions can be gathered, when distinct definitions of nonreciprocity overlap. We explore what these universal consequences are with a special emphasis on collective phenomena that arise in nonreciprocal many-body systems. The topics covered include nonreciprocal phase transitions and non-normal amplification of noise and perturbations. We conclude with some open questions.

The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties and expediting the discovery of high-performance polymeric materials. However, the field lacks a standardized workflow that encompasses prediction accuracy, uncertainty quantification, ML interpretability, and polymer synthesizability. In this study, we introduce POINT^{2} (POlymer INformatics Training and Testing), a comprehensive benchmark database and protocol designed to address these critical challenges. Leveraging the existing labeled datasets and the unlabeled PI1M dataset, a collection of approximately one million virtual polymers generated via a recurrent neural network trained on the realistic polymers, we develop an ensemble of ML models, including Quantile Random Forests, Multilayer Perceptrons with dropout, Graph Neural Networks, and pretrained large language models. These models are coupled with diverse polymer representations such as Morgan, MACCS, RDKit, Topological, Atom Pair fingerprints, and graph-based descriptors to achieve property predictions, uncertainty estimations, model interpretability, and template-based polymerization synthesizability across a spectrum of properties, including gas permeability, thermal conductivity, glass transition temperature, melting temperature, fractional free volume, and density. The POINT^{2} database can serve as a valuable resource for the polymer informatics community for polymer discovery and optimization.

: Deep learning methodologies have been used to create applications that can cause threats to privacy, democracy and national security and could be used to further amplify malicious activities. One of those deep learning-powered applications in recent times is synthesized videos of famous personalities. According to Forbes, Generative Adversarial Networks(GANs) generated fake videos growing exponentially every year and the organization known as Deeptrace had estimated an increase of deepfakes by 84% from the year 2018 to 2019. They are used to generate and modify human faces, where most of the existing fake videos are of prurient non-consensual nature, of which its estimates to be around 96% and some carried out impersonating personalities for cyber crime. In this paper, available video datasets are identified and a pretrained model BlazeFace is used to detect faces, and a ResNet and Xception ensembled architectured neural network trained on the dataset to achieve the goal of detection of fake faces in videos. The model is optimized over a loss value and log loss values and evaluated over its F1 score. Over a sample of data, it is observed that focal loss provides better accuracy, F1 score and loss as the gamma of the focal loss becomes a hyper parameter. This provides a k-folded accuracy of around 91% at its peak in a training cycle with the real world accuracy subjected to change over time as the model decays.

Deep ensemble is a simple yet powerful way to improve the performance of deep neural networks. Under this motivation, recent works on mode connectivity have shown that parameters of ensembles are connected by low-loss subspaces, and one can efficiently collect ensemble parameters in those subspaces. While this provides a way to efficiently train ensembles, for inference, multiple forward passes should still be executed using all the ensemble parameters, which often becomes a serious bottleneck for real-world deployment. In this work, we propose a novel framework to reduce such costs. Given a low-loss subspace connecting two modes of a neural network, we build an additional neural network that predicts the output of the original neural network evaluated at a certain point in the low-loss subspace. The additional neural network, which we call a "bridge", is a lightweight network that takes minimal features from the original network and predicts outputs for the low-loss subspace without forward passes through the original network. We empirically demonstrate that we can indeed train such bridge networks and significantly reduce inference costs with the help of bridge networks.

This review presents a comprehensive exploration of hybrid and ensemble deep learning models within Natural Language Processing (NLP), shedding light on their transformative potential across diverse tasks such as Sentiment Analysis, Named Entity Recognition, Machine Translation, Question Answering, Text Classification, Generation, Speech Recognition, Summarization, and Language Modeling. The paper systematically introduces each task, delineates key architectures from Recurrent Neural Networks (RNNs) to Transformer-based models like BERT, and evaluates their performance, challenges, and computational demands. The adaptability of ensemble techniques is emphasized, highlighting their capacity to enhance various NLP applications. Challenges in implementation, including computational overhead, overfitting, and model interpretation complexities, are addressed alongside the trade-off between interpretability and performance. Serving as a concise yet invaluable guide, this review synthesizes insights into tasks, architectures, and challenges, offering a holistic perspective for researchers and practitioners aiming to advance language-driven applications through ensemble deep learning in NLP.

We propose a deep-learning system -- for the SQuAD2.0 task -- that finds, or indicates the lack of, a correct answer to a question in a context paragraph. Our goal is to learn an ensemble of heterogeneous SQuAD2.0 models that, when blended properly, outperforms the best model in the ensemble per se. We created a stacking ensemble that combines top-N predictions from two models, based on ALBERT and RoBERTa, into a multiclass classification task to pick the best answer out of their predictions. We explored various ensemble configurations, input representations, and model architectures. For evaluation, we examined test-set EM and F1 scores; our best-performing ensemble incorporated a CNN-based meta-model and scored 87.117 and 90.306, respectively -- a relative improvement of 0.55% for EM and 0.61% for F1 scores, compared to the baseline performance of the best model in the ensemble, an ALBERT-based model, at 86.644 for EM and 89.760 for F1.

The ability of an architecture to realize permutations is quite fundamental. For example, Large Language Models need to be able to correctly copy (and perhaps rearrange) parts of the input prompt into the output. Classical universal approximation theorems guarantee the existence of parameter configurations that solve this task but offer no insights into whether gradient-based algorithms can find them. In this paper, we address this gap by focusing on two-layer fully connected feed-forward neural networks and the task of learning permutations on nonzero binary inputs. We show that in the infinite width Neural Tangent Kernel (NTK) regime, an ensemble of such networks independently trained with gradient descent on only the k standard basis vectors out of 2^k - 1 possible inputs successfully learns any fixed permutation of length k with arbitrarily high probability. By analyzing the exact training dynamics, we prove that the network's output converges to a Gaussian process whose mean captures the ground truth permutation via sign-based features. We then demonstrate how averaging these runs (an "ensemble" method) and applying a simple rounding step yields an arbitrarily accurate prediction on any possible input unseen during training. Notably, the number of models needed to achieve exact learning with high probability (which we refer to as ensemble complexity) exhibits a linearithmic dependence on the input size k for a single test input and a quadratic dependence when considering all test inputs simultaneously.

Neural networks are known to produce poor uncertainty estimations, and a variety of approaches have been proposed to remedy this issue. This includes deep ensemble, a simple and effective method that achieves state-of-the-art results for uncertainty-aware learning tasks. In this work, we explore a combinatorial generalization of deep ensemble called deep combinatorial aggregation (DCA). DCA creates multiple instances of network components and aggregates their combinations to produce diversified model proposals and predictions. DCA components can be defined at different levels of granularity. And we discovered that coarse-grain DCAs can outperform deep ensemble for uncertainty-aware learning both in terms of predictive performance and uncertainty estimation. For fine-grain DCAs, we discover that an average parameterization approach named deep combinatorial weight averaging (DCWA) can improve the baseline training. It is on par with stochastic weight averaging (SWA) but does not require any custom training schedule or adaptation of BatchNorm layers. Furthermore, we propose a consistency enforcing loss that helps the training of DCWA and modelwise DCA. We experiment on in-domain, distributional shift, and out-of-distribution image classification tasks, and empirically confirm the effectiveness of DCWA and DCA approaches.

We investigate the effectiveness of ensembles of pretrained transformer-based language models on short answer questions using the Kaggle Automated Short Answer Scoring dataset. We fine-tune a collection of popular small, base, and large pretrained transformer-based language models, and train one feature-base model on the dataset with the aim of testing ensembles of these models. We used an early stopping mechanism and hyperparameter optimization in training. We observe that generally that the larger models perform slightly better, however, they still fall short of state-of-the-art results one their own. Once we consider ensembles of models, there are ensembles of a number of large networks that do produce state-of-the-art results, however, these ensembles are too large to realistically be put in a production environment.

In recent times, with the exception of sporadic cases, the trend in Computer Vision is to achieve minor improvements compared to considerable increases in complexity. To reverse this trend, we propose a novel method to boost image classification performances without increasing complexity. To this end, we revisited ensembling, a powerful approach, often not used properly due to its more complex nature and the training time, so as to make it feasible through a specific design choice. First, we trained two EfficientNet-b0 end-to-end models (known to be the architecture with the best overall accuracy/complexity trade-off for image classification) on disjoint subsets of data (i.e. bagging). Then, we made an efficient adaptive ensemble by performing fine-tuning of a trainable combination layer. In this way, we were able to outperform the state-of-the-art by an average of 0.5% on the accuracy, with restrained complexity both in terms of the number of parameters (by 5-60 times), and the FLoating point Operations Per Second (FLOPS) by 10-100 times on several major benchmark datasets.

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and proposes a novel framework for differentiable model selection integrating machine learning and combinatorial optimization. The framework is tailored for ensemble learning, a strategy that combines the outputs of individually pre-trained models, and learns to select appropriate ensemble members for a particular input sample by transforming the ensemble learning task into a differentiable selection program trained end-to-end within the ensemble learning model. Tested on various tasks, the proposed framework demonstrates its versatility and effectiveness, outperforming conventional and advanced consensus rules across a variety of settings and learning tasks.

In this paper, we present an Adaptive Ensemble Learning framework that aims to boost the performance of deep neural networks by intelligently fusing features through ensemble learning techniques. The proposed framework integrates ensemble learning strategies with deep learning architectures to create a more robust and adaptable model capable of handling complex tasks across various domains. By leveraging intelligent feature fusion methods, the Adaptive Ensemble Learning framework generates more discriminative and effective feature representations, leading to improved model performance and generalization capabilities. We conducted extensive experiments and evaluations on several benchmark datasets, including image classification, object detection, natural language processing, and graph-based learning tasks. The results demonstrate that the proposed framework consistently outperforms baseline models and traditional feature fusion techniques, highlighting its effectiveness in enhancing deep learning models' performance. Furthermore, we provide insights into the impact of intelligent feature fusion on model performance and discuss the potential applications of the Adaptive Ensemble Learning framework in real-world scenarios. The paper also explores the design and implementation of adaptive ensemble models, ensemble training strategies, and meta-learning techniques, which contribute to the framework's versatility and adaptability. In conclusion, the Adaptive Ensemble Learning framework represents a significant advancement in the field of feature fusion and ensemble learning for deep neural networks, with the potential to transform a wide range of applications across multiple domains.

Deep metric learning aims to learn an embedding function, modeled as deep neural network. This embedding function usually puts semantically similar images close while dissimilar images far from each other in the learned embedding space. Recently, ensemble has been applied to deep metric learning to yield state-of-the-art results. As one important aspect of ensemble, the learners should be diverse in their feature embeddings. To this end, we propose an attention-based ensemble, which uses multiple attention masks, so that each learner can attend to different parts of the object. We also propose a divergence loss, which encourages diversity among the learners. The proposed method is applied to the standard benchmarks of deep metric learning and experimental results show that it outperforms the state-of-the-art methods by a significant margin on image retrieval tasks.

Ensemble methods enhance Large Language Models (LLMs) by combining multiple models but suffer from high computational costs. In this paper, we introduce Speculative Ensemble, a novel framework that accelerates LLM ensembles without sacrificing performance, inspired by Speculative Decoding-where a small proposal model generates tokens sequentially, and a larger target model verifies them in parallel. Our approach builds on two key insights: (1) the verification distribution can be the ensemble distribution of both the proposal and target models, and (2) alternating each model as the proposer and verifier can further enhance efficiency. We generalize this method to ensembles with n models and theoretically prove that SE is never slower than a standard ensemble, typically achieving faster speed. Extensive experiments demonstrate speed improvements of 1.11x-2.23x over standard ensemble techniques without compromising generation quality. Our code is available at https://github.com/Kamichanw/Speculative-Ensemble/

Deep ensembles are capable of achieving state-of-the-art results in classification and out-of-distribution (OOD) detection. However, their effectiveness is limited due to the homogeneity of learned patterns within ensembles. To overcome this issue, our study introduces Saliency Diversified Deep Ensemble (SDDE), a novel approach that promotes diversity among ensemble members by leveraging saliency maps. Through incorporating saliency map diversification, our method outperforms conventional ensemble techniques and improves calibration in multiple classification and OOD detection tasks. In particular, the proposed method achieves state-of-the-art OOD detection quality, calibration, and accuracy on multiple benchmarks, including CIFAR10/100 and large-scale ImageNet datasets.

In Part I, we created an ensemble based on Spherical Fourier Neural Operators. As initial condition perturbations, we used bred vectors, and as model perturbations, we used multiple checkpoints trained independently from scratch. Based on diagnostics that assess the ensemble's physical fidelity, our ensemble has comparable performance to operational weather forecasting systems. However, it requires orders of magnitude fewer computational resources. Here in Part II, we generate a huge ensemble (HENS), with 7,424 members initialized each day of summer 2023. We enumerate the technical requirements for running huge ensembles at this scale. HENS precisely samples the tails of the forecast distribution and presents a detailed sampling of internal variability. HENS has two primary applications: (1) as a large dataset with which to study the statistics and drivers of extreme weather and (2) as a weather forecasting system. For extreme climate statistics, HENS samples events 4sigma away from the ensemble mean. At each grid cell, HENS increases the skill of the most accurate ensemble member and enhances coverage of possible future trajectories. As a weather forecasting model, HENS issues extreme weather forecasts with better uncertainty quantification. It also reduces the probability of outlier events, in which the verification value lies outside the ensemble forecast distribution.

Deep residual architectures, such as ResNet and the Transformer, have enabled models of unprecedented depth, yet a formal understanding of why depth is so effective remains an open question. A popular intuition, following Veit et al. (2016), is that these residual networks behave like ensembles of many shallower models. Our key finding is an explicit analytical formula that verifies this ensemble perspective, proving that increasing network depth is mathematically equivalent to expanding the size of this implicit ensemble. Furthermore, our expansion reveals a hierarchical ensemble structure in which the combinatorial growth of computation paths leads to an explosion in the output signal, explaining the historical necessity of normalization layers in training deep models. This insight offers a first principles explanation for the historical dependence on normalization layers and sheds new light on a family of successful normalization-free techniques like SkipInit and Fixup. However, while these previous approaches infer scaling factors through optimizer analysis or a heuristic analogy to Batch Normalization, our work offers the first explanation derived directly from the network's inherent functional structure. Specifically, our Residual Expansion Theorem reveals that scaling each residual module provides a principled solution to taming the combinatorial explosion inherent to these architectures. We further show that this scaling acts as a capacity controls that also implicitly regularizes the model's complexity.

Combining different models is a widely used paradigm in machine learning applications. While the most common approach is to form an ensemble of models and average their individual predictions, this approach is often rendered infeasible by given resource constraints in terms of memory and computation, which grow linearly with the number of models. We present a layer-wise model fusion algorithm for neural networks that utilizes optimal transport to (soft-) align neurons across the models before averaging their associated parameters. We show that this can successfully yield "one-shot" knowledge transfer (i.e, without requiring any retraining) between neural networks trained on heterogeneous non-i.i.d. data. In both i.i.d. and non-i.i.d. settings , we illustrate that our approach significantly outperforms vanilla averaging, as well as how it can serve as an efficient replacement for the ensemble with moderate fine-tuning, for standard convolutional networks (like VGG11), residual networks (like ResNet18), and multi-layer perceptrons on CIFAR10, CIFAR100, and MNIST. Finally, our approach also provides a principled way to combine the parameters of neural networks with different widths, and we explore its application for model compression. The code is available at the following link, https://github.com/sidak/otfusion.

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

Breast cancer is one of the leading causes of death across the world in women. Early diagnosis of this type of cancer is critical for treatment and patient care. Computer-aided detection (CAD) systems using convolutional neural networks (CNN) could assist in the classification of abnormalities. In this study, we proposed an ensemble deep learning-based approach for automatic binary classification of breast histology images. The proposed ensemble model adapts three pre-trained CNNs, namely VGG19, MobileNet, and DenseNet. The ensemble model is used for the feature representation and extraction steps. The extracted features are then fed into a multi-layer perceptron classifier to carry out the classification task. Various pre-processing and CNN tuning techniques such as stain-normalization, data augmentation, hyperparameter tuning, and fine-tuning are used to train the model. The proposed method is validated on four publicly available benchmark datasets, i.e., ICIAR, BreakHis, PatchCamelyon, and Bioimaging. The proposed multi-model ensemble method obtains better predictions than single classifiers and machine learning algorithms with accuracies of 98.13%, 95.00%, 94.64% and 83.10% for BreakHis, ICIAR, PatchCamelyon and Bioimaging datasets, respectively.

Ensemble-based attacks have been proven to be effective in enhancing adversarial transferability by aggregating the outputs of models with various architectures. However, existing research primarily focuses on refining ensemble weights or optimizing the ensemble path, overlooking the exploration of ensemble models to enhance the transferability of adversarial attacks. To address this gap, we propose applying adversarial augmentation to the surrogate models, aiming to boost overall generalization of ensemble models and reduce the risk of adversarial overfitting. Meanwhile, observing that ensemble Vision Transformers (ViTs) gain less attention, we propose ViT-EnsembleAttack based on the idea of model adversarial augmentation, the first ensemble-based attack method tailored for ViTs to the best of our knowledge. Our approach generates augmented models for each surrogate ViT using three strategies: Multi-head dropping, Attention score scaling, and MLP feature mixing, with the associated parameters optimized by Bayesian optimization. These adversarially augmented models are ensembled to generate adversarial examples. Furthermore, we introduce Automatic Reweighting and Step Size Enlargement modules to boost transferability. Extensive experiments demonstrate that ViT-EnsembleAttack significantly enhances the adversarial transferability of ensemble-based attacks on ViTs, outperforming existing methods by a substantial margin. Code is available at https://github.com/Trustworthy-AI-Group/TransferAttack.

Recent work has shown that models trained to the same objective, and which achieve similar measures of accuracy on consistent test data, may nonetheless behave very differently on individual predictions. This inconsistency is undesirable in high-stakes contexts, such as medical diagnosis and finance. We show that this inconsistent behavior extends beyond predictions to feature attributions, which may likewise have negative implications for the intelligibility of a model, and one's ability to find recourse for subjects. We then introduce selective ensembles to mitigate such inconsistencies by applying hypothesis testing to the predictions of a set of models trained using randomly-selected starting conditions; importantly, selective ensembles can abstain in cases where a consistent outcome cannot be achieved up to a specified confidence level. We prove that that prediction disagreement between selective ensembles is bounded, and empirically demonstrate that selective ensembles achieve consistent predictions and feature attributions while maintaining low abstention rates. On several benchmark datasets, selective ensembles reach zero inconsistently predicted points, with abstention rates as low 1.5%.

We explore diverse representations of speech audio, and their effect on a performance of late fusion ensemble of E-Branchformer models, applied to Automatic Speech Recognition (ASR) task. Although it is generally known that ensemble methods often improve the performance of the system even for speech recognition, it is very interesting to explore how ensembles of complex state-of-the-art models, such as medium-sized and large E-Branchformers, cope in this setting when their base models are trained on diverse representations of the input speech audio. The results are evaluated on four widely-used benchmark datasets: Librispeech, Aishell, Gigaspeech, TEDLIUMv2 and show that improvements of 1% - 14% can still be achieved over the state-of-the-art models trained using comparable techniques on these datasets. A noteworthy observation is that such ensemble offers improvements even with the use of language models, although the gap is closing.

Machine learning (ML)-based weather models have rapidly risen to prominence due to their greater accuracy and speed than traditional forecasts based on numerical weather prediction (NWP), recently outperforming traditional ensembles in global probabilistic weather forecasting. This paper presents FGN, a simple, scalable and flexible modeling approach which significantly outperforms the current state-of-the-art models. FGN generates ensembles via learned model-perturbations with an ensemble of appropriately constrained models. It is trained directly to minimize the continuous rank probability score (CRPS) of per-location forecasts. It produces state-of-the-art ensemble forecasts as measured by a range of deterministic and probabilistic metrics, makes skillful ensemble tropical cyclone track predictions, and captures joint spatial structure despite being trained only on marginals.

We introduce ensembles within score-based sampling methods to develop gradient-free approximate sampling techniques that leverage the collective dynamics of particle ensembles to compute approximate reverse diffusion drifts. We introduce the underlying methodology, emphasizing its relationship with generative diffusion models and the previously introduced F\"ollmer sampler. We demonstrate the efficacy of ensemble strategies through various examples, ranging from low- to medium-dimensionality sampling problems, including multi-modal and highly non-Gaussian probability distributions, and provide comparisons to traditional methods like NUTS. Our findings highlight the potential of ensemble strategies for modeling complex probability distributions in situations where gradients are unavailable. Finally, we showcase its application in the context of Bayesian inversion problems within the geophysical sciences.

Analyzing the ever-increasing volume of posts on social media sites such as Facebook and Twitter requires improved information processing methods for profiling authorship. Document classification is central to this task, but the performance of traditional supervised classifiers has degraded as the volume of social media has increased. This paper addresses this problem in the context of gender detection through ensemble classification that employs multi-model deep learning architectures to generate specialized understanding from different feature spaces.

Generalization to out-of-distribution (OOD) data is a critical challenge in machine learning. Ensemble-based methods, like weight space ensembles that interpolate model parameters, have been shown to achieve superior OOD performance. However, the underlying mechanism for their effectiveness remains unclear. In this study, we closely examine WiSE-FT, a popular weight space ensemble method that interpolates between a pre-trained and a fine-tuned model. We observe an unexpected phenomenon, in which WiSE-FT successfully corrects many cases where each individual model makes incorrect predictions, which contributes significantly to its OOD effectiveness. To gain further insights, we conduct theoretical analysis in a multi-class setting with a large number of spurious features. Our analysis predicts the above phenomenon and it further shows that ensemble-based models reduce prediction errors in the OOD settings by utilizing a more diverse set of spurious features. Contrary to the conventional wisdom that focuses on learning invariant features for better OOD performance, our findings suggest that incorporating a large number of diverse spurious features weakens their individual contributions, leading to improved overall OOD generalization performance. Empirically we demonstrate the effectiveness of utilizing diverse spurious features on a MultiColorMNIST dataset, and our experimental results are consistent with the theoretical analysis. Building upon the new theoretical insights into the efficacy of ensemble methods, we further identify an issue of WiSE-FT caused by the overconfidence of fine-tuned models in OOD situations. This overconfidence magnifies the fine-tuned model's incorrect prediction, leading to deteriorated OOD ensemble performance. To remedy this problem, we propose a novel method called BAlaNced averaGing (BANG), which significantly enhances the OOD performance of WiSE-FT.

Generating synthetic data through generative models is gaining interest in the ML community and beyond, promising a future where datasets can be tailored to individual needs. Unfortunately, synthetic data is usually not perfect, resulting in potential errors in downstream tasks. In this work we explore how the generative process affects the downstream ML task. We show that the naive synthetic data approach -- using synthetic data as if it is real -- leads to downstream models and analyses that do not generalize well to real data. As a first step towards better ML in the synthetic data regime, we introduce Deep Generative Ensemble (DGE) -- a framework inspired by Deep Ensembles that aims to implicitly approximate the posterior distribution over the generative process model parameters. DGE improves downstream model training, evaluation, and uncertainty quantification, vastly outperforming the naive approach on average. The largest improvements are achieved for minority classes and low-density regions of the original data, for which the generative uncertainty is largest.

It is widely recognized that deep learning models lack robustness to adversarial examples. An intriguing property of adversarial examples is that they can transfer across different models, which enables black-box attacks without any knowledge of the victim model. An effective strategy to improve the transferability is attacking an ensemble of models. However, previous works simply average the outputs of different models, lacking an in-depth analysis on how and why model ensemble methods can strongly improve the transferability. In this paper, we rethink the ensemble in adversarial attacks and define the common weakness of model ensemble with two properties: 1) the flatness of loss landscape; and 2) the closeness to the local optimum of each model. We empirically and theoretically show that both properties are strongly correlated with the transferability and propose a Common Weakness Attack (CWA) to generate more transferable adversarial examples by promoting these two properties. Experimental results on both image classification and object detection tasks validate the effectiveness of our approach to improving the adversarial transferability, especially when attacking adversarially trained models. We also successfully apply our method to attack a black-box large vision-language model -- Google's Bard, showing the practical effectiveness. Code is available at https://github.com/huanranchen/AdversarialAttacks.

Large language models demonstrate a remarkable capability for learning to solve new tasks from a few examples. The prompt template, or the way the input examples are formatted to obtain the prompt, is an important yet often overlooked aspect of in-context learning. In this work, we conduct a comprehensive study of the template format's influence on the in-context learning performance. We evaluate the impact of the prompt template across models (from 770M to 70B parameters) and 4 standard classification datasets. We show that a poor choice of the template can reduce the performance of the strongest models and inference methods to a random guess level. More importantly, the best templates do not transfer between different setups and even between models of the same family. Our findings show that the currently prevalent approach to evaluation, which ignores template selection, may give misleading results due to different templates in different works. As a first step towards mitigating this issue, we propose Template Ensembles that aggregate model predictions across several templates. This simple test-time augmentation boosts average performance while being robust to the choice of random set of templates.

Numerous crucial tasks in real-world decision-making rely on machine learning algorithms with calibrated uncertainty estimates. However, modern methods often yield overconfident and uncalibrated predictions. Various approaches involve training an ensemble of separate models to quantify the uncertainty related to the model itself, known as epistemic uncertainty. In an explicit implementation, the ensemble approach has high computational cost and high memory requirements. This particular challenge is evident in state-of-the-art neural networks such as transformers, where even a single network is already demanding in terms of compute and memory. Consequently, efforts are made to emulate the ensemble model without actually instantiating separate ensemble members, referred to as implicit ensembling. We introduce LoRA-Ensemble, a parameter-efficient deep ensemble method for self-attention networks, which is based on Low-Rank Adaptation (LoRA). Initially developed for efficient LLM fine-tuning, we extend LoRA to an implicit ensembling approach. By employing a single pre-trained self-attention network with weights shared across all members, we train member-specific low-rank matrices for the attention projections. Our method exhibits superior calibration compared to explicit ensembles and achieves similar or better accuracy across various prediction tasks and datasets.

Different large language models (LLMs) exhibit diverse strengths and weaknesses, and LLM ensemble serves as a promising approach to integrate their complementary capabilities. Despite substantial progress in improving ensemble quality, limited attention has been paid to the robustness of ensembles against potential erroneous signals, which often arise from heterogeneous tokenization schemes and varying model expertise. Our analysis shows that ensemble failures typically arise from both the token level and the model level: the former reflects severe disagreement in token predictions, while the latter involves low confidence and pronounced disparities among models. In light of this, we propose CoRE, a plug-and-play technique that harnesses model consistency for robust LLM ensemble, which can be seamlessly integrated with diverse ensemble methods. Token-level consistency captures fine-grained disagreements by applying a low-pass filter to downweight uncertain tokens with high inconsistency, often due to token misalignment, thereby improving robustness at a granular level. Model-level consistency models global agreement by promoting model outputs with high self-confidence and minimal divergence from others, enhancing robustness at a coarser level. Extensive experiments across diverse benchmarks, model combinations, and ensemble strategies demonstrate that CoRE consistently improves ensemble performance and robustness.

Neural scaling laws (NSL) refer to the phenomenon where model performance improves with scale. Sharma & Kaplan analyzed NSL using approximation theory and predict that MSE losses decay as N^{-alpha}, alpha=4/d, where N is the number of model parameters, and d is the intrinsic input dimension. Although their theory works well for some cases (e.g., ReLU networks), we surprisingly find that a simple 1D problem y=x^2 manifests a different scaling law (alpha=1) from their predictions (alpha=4). We opened the neural networks and found that the new scaling law originates from lottery ticket ensembling: a wider network on average has more "lottery tickets", which are ensembled to reduce the variance of outputs. We support the ensembling mechanism by mechanistically interpreting single neural networks, as well as studying them statistically. We attribute the N^{-1} scaling law to the "central limit theorem" of lottery tickets. Finally, we discuss its potential implications for large language models and statistical physics-type theories of learning.

Deep ensemble methods often improve predictive performance, yet they suffer from three practical limitations: redundancy among base models that inflates computational cost and degrades conditioning, unstable weighting under multicollinearity, and overfitting in meta-learning pipelines. We propose a regularized meta-learning framework that addresses these challenges through a four-stage pipeline combining redundancy-aware projection, statistical meta-feature augmentation, and cross-validated regularized meta-models (Ridge, Lasso, and ElasticNet). Our multi-metric de-duplication strategy removes near-collinear predictors using correlation and MSE thresholds (τ_{corr}=0.95), reducing the effective condition number of the meta-design matrix while preserving predictive diversity. Engineered ensemble statistics and interaction terms recover higher-order structure unavailable to raw prediction columns. A final inverse-RMSE blending stage mitigates regularizer-selection variance. On the Playground Series S6E1 benchmark (100K samples, 72 base models), the proposed framework achieves an out-of-fold RMSE of 8.582, improving over simple averaging (8.894) and conventional Ridge stacking (8.627), while matching greedy hill climbing (8.603) with substantially lower runtime (4 times faster). Conditioning analysis shows a 53.7\% reduction in effective matrix condition number after redundancy projection. Comprehensive ablations demonstrate consistent contributions from de-duplication, statistical meta-features, and meta-ensemble blending. These results position regularized meta-learning as a stable and deployment-efficient stacking strategy for high-dimensional ensemble systems.

Predicting neural architecture performance is a challenging task and is crucial to neural architecture design and search. Existing approaches either rely on neural performance predictors which are limited to modeling architectures in a predefined design space involving specific sets of operators and connection rules, and cannot generalize to unseen architectures, or resort to zero-cost proxies which are not always accurate. In this paper, we propose GENNAPE, a Generalized Neural Architecture Performance Estimator, which is pretrained on open neural architecture benchmarks, and aims to generalize to completely unseen architectures through combined innovations in network representation, contrastive pretraining, and fuzzy clustering-based predictor ensemble. Specifically, GENNAPE represents a given neural network as a Computation Graph (CG) of atomic operations which can model an arbitrary architecture. It first learns a graph encoder via Contrastive Learning to encourage network separation by topological features, and then trains multiple predictor heads, which are soft-aggregated according to the fuzzy membership of a neural network. Experiments show that GENNAPE pretrained on NAS-Bench-101 can achieve superior transferability to 5 different public neural network benchmarks, including NAS-Bench-201, NAS-Bench-301, MobileNet and ResNet families under no or minimum fine-tuning. We further introduce 3 challenging newly labelled neural network benchmarks: HiAML, Inception and Two-Path, which can concentrate in narrow accuracy ranges. Extensive experiments show that GENNAPE can correctly discern high-performance architectures in these families. Finally, when paired with a search algorithm, GENNAPE can find architectures that improve accuracy while reducing FLOPs on three families.

We study the ability of foundation models to learn representations for classification that are transferable to new, unseen classes. Recent results in the literature show that representations learned by a single classifier over many classes are competitive on few-shot learning problems with representations learned by special-purpose algorithms designed for such problems. In this paper we provide an explanation for this behavior based on the recently observed phenomenon that the features learned by overparameterized classification networks show an interesting clustering property, called neural collapse. We demonstrate both theoretically and empirically that neural collapse generalizes to new samples from the training classes, and -- more importantly -- to new classes as well, allowing foundation models to provide feature maps that work well in transfer learning and, specifically, in the few-shot setting.

LLM Ensemble -- which involves the comprehensive use of multiple large language models (LLMs), each aimed at handling user queries during downstream inference, to benefit from their individual strengths -- has gained substantial attention recently. The widespread availability of LLMs, coupled with their varying strengths and out-of-the-box usability, has profoundly advanced the field of LLM Ensemble. This paper presents the first systematic review of recent developments in LLM Ensemble. First, we introduce our taxonomy of LLM Ensemble and discuss several related research problems. Then, we provide a more in-depth classification of the methods under the broad categories of "ensemble-before-inference, ensemble-during-inference, ensemble-after-inference'', and review all relevant methods. Finally, we introduce related benchmarks and applications, summarize existing studies, and suggest several future research directions. A curated list of papers on LLM Ensemble is available at https://github.com/junchenzhi/Awesome-LLM-Ensemble.

Recent research finds CNN models for image classification demonstrate overlapped adversarial vulnerabilities: adversarial attacks can mislead CNN models with small perturbations, which can effectively transfer between different models trained on the same dataset. Adversarial training, as a general robustness improvement technique, eliminates the vulnerability in a single model by forcing it to learn robust features. The process is hard, often requires models with large capacity, and suffers from significant loss on clean data accuracy. Alternatively, ensemble methods are proposed to induce sub-models with diverse outputs against a transfer adversarial example, making the ensemble robust against transfer attacks even if each sub-model is individually non-robust. Only small clean accuracy drop is observed in the process. However, previous ensemble training methods are not efficacious in inducing such diversity and thus ineffective on reaching robust ensemble. We propose DVERGE, which isolates the adversarial vulnerability in each sub-model by distilling non-robust features, and diversifies the adversarial vulnerability to induce diverse outputs against a transfer attack. The novel diversity metric and training procedure enables DVERGE to achieve higher robustness against transfer attacks comparing to previous ensemble methods, and enables the improved robustness when more sub-models are added to the ensemble. The code of this work is available at https://github.com/zjysteven/DVERGE

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

Finetuned LLMs often exhibit poor uncertainty quantification, manifesting as overconfidence, poor calibration, and unreliable prediction results on test data or out-of-distribution samples. One approach commonly used in vision for alleviating this issue is a deep ensemble, which constructs an ensemble by training the same model multiple times using different random initializations. However, there is a huge challenge to ensembling LLMs: the most effective LLMs are very, very large. Keeping a single LLM in memory is already challenging enough: keeping an ensemble of e.g. 5 LLMs in memory is impossible in many settings. To address these issues, we propose an ensemble approach using Low-Rank Adapters (LoRA), a parameter-efficient fine-tuning technique. Critically, these low-rank adapters represent a very small number of parameters, orders of magnitude less than the underlying pre-trained model. Thus, it is possible to construct large ensembles of LoRA adapters with almost the same computational overhead as using the original model. We find that LoRA ensembles, applied on its own or on top of pre-existing regularization techniques, gives consistent improvements in predictive accuracy and uncertainty quantification.

Parameter-Efficient Fine-Tuning (PEFT) is increasingly recognized as an effective method in speech processing. However, the optimal approach and the placement of PEFT methods remain inconclusive. Our study conducts extensive experiments to compare different PEFT methods and their layer-wise placement adapting Differentiable Architecture Search (DARTS). We also explore the use of ensemble learning to leverage diverse PEFT strategies. The results reveal that DARTS does not outperform the baseline approach, which involves inserting the same PEFT method into all layers of a Self-Supervised Learning (SSL) model. In contrast, an ensemble learning approach, particularly one employing majority voting, demonstrates superior performance. Our statistical evidence indicates that different PEFT methods learn in varied ways. This variation might explain why the synergistic integration of various PEFT methods through ensemble learning can harness their unique learning capabilities more effectively compared to individual layer-wise optimization.

While neural networks are used for classification tasks across domains, a long-standing open problem in machine learning is determining whether neural networks trained using standard procedures are optimal for classification, i.e., whether such models minimize the probability of misclassification for arbitrary data distributions. In this work, we identify and construct an explicit set of neural network classifiers that achieve optimality. Since effective neural networks in practice are typically both wide and deep, we analyze infinitely wide networks that are also infinitely deep. In particular, using the recent connection between infinitely wide neural networks and Neural Tangent Kernels, we provide explicit activation functions that can be used to construct networks that achieve optimality. Interestingly, these activation functions are simple and easy to implement, yet differ from commonly used activations such as ReLU or sigmoid. More generally, we create a taxonomy of infinitely wide and deep networks and show that these models implement one of three well-known classifiers depending on the activation function used: (1) 1-nearest neighbor (model predictions are given by the label of the nearest training example); (2) majority vote (model predictions are given by the label of the class with greatest representation in the training set); or (3) singular kernel classifiers (a set of classifiers containing those that achieve optimality). Our results highlight the benefit of using deep networks for classification tasks, in contrast to regression tasks, where excessive depth is harmful.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an invariant sufficient statistic of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

We consider dense, associative neural-networks trained with no supervision and we investigate their computational capabilities analytically, via a statistical-mechanics approach, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as the quality and quantity of the training dataset and the network storage, valid in the limit of large network size and structureless datasets. Moreover, we establish a bridge between macroscopic observables standardly used in statistical mechanics and loss functions typically used in the machine learning. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate neural networks in general.

We present a novel and detailed dataset on origin-destination annual migration flows and stocks between 230 countries and regions, spanning the period from 1990 to the present. Our flow estimates are further disaggregated by country of birth, providing a comprehensive picture of migration over the last 35 years. The estimates are obtained by training a deep recurrent neural network to learn flow patterns from 18 covariates for all countries, including geographic, economic, cultural, societal, and political information. The recurrent architecture of the neural network means that the entire past can influence current migration patterns, allowing us to learn long-range temporal correlations. By training an ensemble of neural networks and additionally pushing uncertainty on the covariates through the trained network, we obtain confidence bounds for all our estimates, allowing researchers to pinpoint the geographic regions most in need of additional data collection. We validate our approach on various test sets of unseen data, demonstrating that it significantly outperforms traditional methods estimating five-year flows while delivering a significant increase in temporal resolution. The model is fully open source: all training data, neural network weights, and training code are made public alongside the migration estimates, providing a valuable resource for future studies of human migration.

We propose an empirical measure of the approximate accuracy of feature importance estimates in deep neural networks. Our results across several large-scale image classification datasets show that many popular interpretability methods produce estimates of feature importance that are not better than a random designation of feature importance. Only certain ensemble based approaches---VarGrad and SmoothGrad-Squared---outperform such a random assignment of importance. The manner of ensembling remains critical, we show that some approaches do no better then the underlying method but carry a far higher computational burden.

In recent years, significant efforts have been directed toward adapting modern neural network architectures for tabular data. However, despite their larger number of parameters and longer training and inference times, these models often fail to consistently outperform vanilla multilayer perceptron (MLP) neural networks. Moreover, MLP-based ensembles have recently demonstrated superior performance and efficiency compared to advanced deep learning methods. Therefore, rather than focusing on building deeper and more complex deep learning models, we propose investigating whether MLP neural networks can be replaced with more efficient architectures without sacrificing performance. In this paper, we first introduce GG MoE, a mixture-of-experts (MoE) model with a Gumbel-Softmax gating function. We then demonstrate that GG MoE with an embedding layer achieves the highest performance across 38 datasets compared to standard MoE and MLP models. Finally, we show that both MoE and GG MoE utilize significantly fewer parameters than MLPs, making them a promising alternative for scaling and ensemble methods.

In this manuscript, we show that any neural network with any activation function can be represented as a decision tree. The representation is equivalence and not an approximation, thus keeping the accuracy of the neural network exactly as is. We believe that this work provides better understanding of neural networks and paves the way to tackle their black-box nature. We share equivalent trees of some neural networks and show that besides providing interpretability, tree representation can also achieve some computational advantages for small networks. The analysis holds both for fully connected and convolutional networks, which may or may not also include skip connections and/or normalizations.

This paper presents a novel hybrid representation learning framework for streaming data, where an image frame in a video is modeled by an ensemble of two distinct deep neural networks; one is a low-bit quantized network and the other is a lightweight full-precision network. The former learns coarse primary information with low cost while the latter conveys residual information for high fidelity to original representations. The proposed parallel architecture is effective to maintain complementary information since fixed-point arithmetic can be utilized in the quantized network and the lightweight model provides precise representations given by a compact channel-pruned network. We incorporate the hybrid representation technique into an online visual tracking task, where deep neural networks need to handle temporal variations of target appearances in real-time. Compared to the state-of-the-art real-time trackers based on conventional deep neural networks, our tracking algorithm demonstrates competitive accuracy on the standard benchmarks with a small fraction of computational cost and memory footprint.

The state-of-the-art models for medical image segmentation are variants of U-Net and fully convolutional networks (FCN). Despite their success, these models have two limitations: (1) their optimal depth is apriori unknown, requiring extensive architecture search or inefficient ensemble of models of varying depths; and (2) their skip connections impose an unnecessarily restrictive fusion scheme, forcing aggregation only at the same-scale feature maps of the encoder and decoder sub-networks. To overcome these two limitations, we propose UNet++, a new neural architecture for semantic and instance segmentation, by (1) alleviating the unknown network depth with an efficient ensemble of U-Nets of varying depths, which partially share an encoder and co-learn simultaneously using deep supervision; (2) redesigning skip connections to aggregate features of varying semantic scales at the decoder sub-networks, leading to a highly flexible feature fusion scheme; and (3) devising a pruning scheme to accelerate the inference speed of UNet++. We have evaluated UNet++ using six different medical image segmentation datasets, covering multiple imaging modalities such as computed tomography (CT), magnetic resonance imaging (MRI), and electron microscopy (EM), and demonstrating that (1) UNet++ consistently outperforms the baseline models for the task of semantic segmentation across different datasets and backbone architectures; (2) UNet++ enhances segmentation quality of varying-size objects -- an improvement over the fixed-depth U-Net; (3) Mask RCNN++ (Mask R-CNN with UNet++ design) outperforms the original Mask R-CNN for the task of instance segmentation; and (4) pruned UNet++ models achieve significant speedup while showing only modest performance degradation. Our implementation and pre-trained models are available at https://github.com/MrGiovanni/UNetPlusPlus.