Machine Learning (cs.LG)

Abstract: Adversarial training is a standard method to train deep neural networks to be robust to adversarial perturbation. Similar to surprising $\textit{clean generalization}$ ability in the standard deep learning setting, neural networks trained by adversarial training also generalize well for $\textit{unseen clean data}$. However, in constrast with clean generalization, while adversarial training method is able to achieve low $\textit{robust training error}$, there still exists a significant $\textit{robust generalization gap}$, which promotes us exploring what mechanism leads to both $\textit{clean generalization and robust overfitting (CGRO)}$ during learning process. In this paper, we provide a theoretical understanding of this CGRO phenomenon in adversarial training. First, we propose a theoretical framework of adversarial training, where we analyze $\textit{feature learning process}$ to explain how adversarial training leads network learner to CGRO regime. Specifically, we prove that, under our patch-structured dataset, the CNN model provably partially learns the true feature but exactly memorizes the spurious features from training-adversarial examples, which thus results in clean generalization and robust overfitting. For more general data assumption, we then show the efficiency of CGRO classifier from the perspective of $\textit{representation complexity}$. On the empirical side, to verify our theoretical analysis in real-world vision dataset, we investigate the $\textit{dynamics of loss landscape}$ during training. Moreover, inspired by our experiments, we prove a robust generalization bound based on $\textit{global flatness}$ of loss landscape, which may be an independent interest.

Abstract: Recently, deep reinforcement learning (DRL) has shown promise in solving combinatorial optimization (CO) problems. However, they often require a large number of evaluations on the objective function, which can be time-consuming in real-world scenarios. To address this issue, we propose a "free" technique to enhance the performance of any deep reinforcement learning (DRL) solver by exploiting symmetry without requiring additional objective function evaluations. Our key idea is to augment the training of DRL-based combinatorial optimization solvers by reward-preserving transformations. The proposed algorithm is likely to be impactful since it is simple, easy to integrate with existing solvers, and applicable to a wide range of combinatorial optimization tasks. Extensive empirical evaluations on NP-hard routing optimization, scheduling optimization, and de novo molecular optimization confirm that our method effortlessly improves the sample efficiency of state-of-the-art DRL algorithms. Our source code is available at https://github.com/kaist-silab/sym-rd.

Abstract: Active Learning (AL) is a human-in-the-loop framework to interactively and adaptively label data instances, thereby enabling significant gains in model performance compared to random sampling. AL approaches function by selecting the hardest instances to label, often relying on notions of diversity and uncertainty. However, we believe that these current paradigms of AL do not leverage the full potential of human interaction granted by automated label suggestions. Indeed, we show that for many classification tasks and datasets, most people verifying if an automatically suggested label is correct take $3\times$ to $4\times$ less time than they do changing an incorrect suggestion to the correct label (or labeling from scratch without any suggestion). Utilizing this result, we propose CLARIFIER (aCtive LeARnIng From tIEred haRdness), an Interactive Learning framework that admits more effective use of human interaction by leveraging the reduced cost of verification. By targeting the hard (uncertain) instances with existing AL methods, the intermediate instances with a novel label suggestion scheme using submodular mutual information functions on a per-class basis, and the easy (confident) instances with highest-confidence auto-labeling, CLARIFIER can improve over the performance of existing AL approaches on multiple datasets -- particularly on those that have a large number of classes -- by almost 1.5$\times$ to 2$\times$ in terms of relative labeling cost.

Abstract: The Intelligent Transportation System (ITS) is an important part of modern transportation infrastructure, employing a combination of communication technology, information processing and control systems to manage transportation networks. This integration of various components such as roads, vehicles, and communication systems, is expected to improve efficiency and safety by providing better information, services, and coordination of transportation modes. In recent years, graph-based machine learning has become an increasingly important research focus in the field of ITS aiming at the development of complex, data-driven solutions to address various ITS-related challenges. This chapter presents background information on the key technical challenges for ITS design, along with a review of research methods ranging from classic statistical approaches to modern machine learning and deep learning-based approaches. Specifically, we provide an in-depth review of graph-based machine learning methods, including basic concepts of graphs, graph data representation, graph neural network architectures and their relation to ITS applications. Additionally, two case studies of graph-based ITS applications proposed in our recent work are presented in detail to demonstrate the potential of graph-based machine learning in the ITS domain.

Abstract: In this paper, we investigate the problem of robust Reconfigurable Intelligent Surface (RIS) phase-shifts configuration over heterogeneous communication environments. The problem is formulated as a distributed learning problem over different environments in a Federated Learning (FL) setting. Equivalently, this corresponds to a game played between multiple RISs, as learning agents, in heterogeneous environments. Using Invariant Risk Minimization (IRM) and its FL equivalent, dubbed FL Games, we solve the RIS configuration problem by learning invariant causal representations across multiple environments and then predicting the phases. The solution corresponds to playing according to Best Response Dynamics (BRD) which yields the Nash Equilibrium of the FL game. The representation learner and the phase predictor are modeled by two neural networks, and their performance is validated via simulations against other benchmarks from the literature. Our results show that causality-based learning yields a predictor that is 15% more accurate in unseen Out-of-Distribution (OoD) environments.

Abstract: Graph-based models have become increasingly important in various domains, but the limited size and diversity of existing graph datasets often limit their performance. To address this issue, we propose EPIC (Edit Path Interpolation via learnable Cost), a novel interpolation-based method for augmenting graph datasets. Our approach leverages graph edit distance to generate new graphs that are similar to the original ones but exhibit some variation in their structures. To achieve this, we learn the graph edit distance through a comparison of labeled graphs and utilize this knowledge to create graph edit paths between pairs of original graphs. With randomly sampled graphs from a graph edit path, we enrich the training set to enhance the generalization capability of classification models. We demonstrate the effectiveness of our approach on several benchmark datasets and show that it outperforms existing augmentation methods in graph classification tasks.

Abstract: Knowledge distillation in neural networks refers to compressing a large model or dataset into a smaller version of itself. We introduce Privacy Distillation, a framework that allows a text-to-image generative model to teach another model without exposing it to identifiable data. Here, we are interested in the privacy issue faced by a data provider who wishes to share their data via a multimodal generative model. A question that immediately arises is ``How can a data provider ensure that the generative model is not leaking identifiable information about a patient?''. Our solution consists of (1) training a first diffusion model on real data (2) generating a synthetic dataset using this model and filtering it to exclude images with a re-identifiability risk (3) training a second diffusion model on the filtered synthetic data only. We showcase that datasets sampled from models trained with privacy distillation can effectively reduce re-identification risk whilst maintaining downstream performance.

Abstract: Recent studies on Graph Neural Networks(GNNs) provide both empirical and theoretical evidence supporting their effectiveness in capturing structural patterns on both homophilic and certain heterophilic graphs. Notably, most real-world homophilic and heterophilic graphs are comprised of a mixture of nodes in both homophilic and heterophilic structural patterns, exhibiting a structural disparity. However, the analysis of GNN performance with respect to nodes exhibiting different structural patterns, e.g., homophilic nodes in heterophilic graphs, remains rather limited. In the present study, we provide evidence that Graph Neural Networks(GNNs) on node classification typically perform admirably on homophilic nodes within homophilic graphs and heterophilic nodes within heterophilic graphs while struggling on the opposite node set, exhibiting a performance disparity. We theoretically and empirically identify effects of GNNs on testing nodes exhibiting distinct structural patterns. We then propose a rigorous, non-i.i.d PAC-Bayesian generalization bound for GNNs, revealing reasons for the performance disparity, namely the aggregated feature distance and homophily ratio difference between training and testing nodes. Furthermore, we demonstrate the practical implications of our new findings via (1) elucidating the effectiveness of deeper GNNs; and (2) revealing an over-looked distribution shift factor on graph out-of-distribution problem and proposing a new scenario accordingly.

Abstract: In order to improve reproducibility, deep reinforcement learning (RL) has been adopting better scientific practices such as standardized evaluation metrics and reporting. However, the process of hyperparameter optimization still varies widely across papers, which makes it challenging to compare RL algorithms fairly. In this paper, we show that hyperparameter choices in RL can significantly affect the agent's final performance and sample efficiency, and that the hyperparameter landscape can strongly depend on the tuning seed which may lead to overfitting. We therefore propose adopting established best practices from AutoML, such as the separation of tuning and testing seeds, as well as principled hyperparameter optimization (HPO) across a broad search space. We support this by comparing multiple state-of-the-art HPO tools on a range of RL algorithms and environments to their hand-tuned counterparts, demonstrating that HPO approaches often have higher performance and lower compute overhead. As a result of our findings, we recommend a set of best practices for the RL community, which should result in stronger empirical results with fewer computational costs, better reproducibility, and thus faster progress. In order to encourage the adoption of these practices, we provide plug-and-play implementations of the tuning algorithms used in this paper at https://github.com/facebookresearch/how-to-autorl.

Abstract: Artificial Intelligence (AI) has significantly revolutionized radiology, promising improved patient outcomes and streamlined processes. However, it's critical to ensure the fairness of AI models to prevent stealthy bias and disparities from leading to unequal outcomes. This review discusses the concept of fairness in AI, focusing on bias auditing using the Aequitas toolkit, and its real-world implications in radiology, particularly in disease screening scenarios. Aequitas, an open-source bias audit toolkit, scrutinizes AI models' decisions, identifying hidden biases that may result in disparities across different demographic groups and imaging equipment brands. This toolkit operates on statistical theories, analyzing a large dataset to reveal a model's fairness. It excels in its versatility to handle various variables simultaneously, especially in a field as diverse as radiology. The review explicates essential fairness metrics: Equal and Proportional Parity, False Positive Rate Parity, False Discovery Rate Parity, False Negative Rate Parity, and False Omission Rate Parity. Each metric serves unique purposes and offers different insights. We present hypothetical scenarios to demonstrate their relevance in disease screening settings, and how disparities can lead to significant real-world impacts.

Abstract: Machine learning typically relies on the assumption that training and testing distributions are identical and that data is centrally stored for training and testing. However, in real-world scenarios, distributions may differ significantly and data is often distributed across different devices, organizations, or edge nodes. Consequently, it is imperative to develop models that can effectively generalize to unseen distributions where data is distributed across different domains. In response to this challenge, there has been a surge of interest in federated domain generalization (FDG) in recent years. FDG combines the strengths of federated learning (FL) and domain generalization (DG) techniques to enable multiple source domains to collaboratively learn a model capable of directly generalizing to unseen domains while preserving data privacy. However, generalizing the federated model under domain shifts is a technically challenging problem that has received scant attention in the research area so far. This paper presents the first survey of recent advances in this area. Initially, we discuss the development process from traditional machine learning to domain adaptation and domain generalization, leading to FDG as well as provide the corresponding formal definition. Then, we categorize recent methodologies into four classes: federated domain alignment, data manipulation, learning strategies, and aggregation optimization, and present suitable algorithms in detail for each category. Next, we introduce commonly used datasets, applications, evaluations, and benchmarks. Finally, we conclude this survey by providing some potential research topics for the future.

Abstract: In conventional federated hyperdimensional computing (HDC), training larger models usually results in higher predictive performance but also requires more computational, communication, and energy resources. If the system resources are limited, one may have to sacrifice the predictive performance by reducing the size of the HDC model. The proposed resource-efficient federated hyperdimensional computing (RE-FHDC) framework alleviates such constraints by training multiple smaller independent HDC sub-models and refining the concatenated HDC model using the proposed dropout-inspired procedure. Our numerical comparison demonstrates that the proposed framework achieves a comparable or higher predictive performance while consuming less computational and wireless resources than the baseline federated HDC implementation.

Abstract: Covert communication has become an important area of research in computer security. It involves hiding specific information on a carrier for message transmission and is often used to transmit private data, military secrets, and even malware. In deep learning, many methods have been developed for hiding information in models to achieve covert communication. However, these methods are not applicable to federated learning, where model aggregation invalidates the exact information embedded in the model by the client. To address this problem, we propose a novel method for covert communication in federated learning based on the poisoning attack. Our approach achieves 100% accuracy in covert message transmission between two clients and is shown to be both stealthy and robust through extensive experiments. However, existing defense methods are limited in their effectiveness against our attack scheme, highlighting the urgent need for new protection methods to be developed. Our study emphasizes the necessity of research in covert communication and serves as a foundation for future research in federated learning attacks and defenses.

Abstract: Distributed full-graph training of Graph Neural Networks (GNNs) over large graphs is bandwidth-demanding and time-consuming. Frequent exchanges of node features, embeddings and embedding gradients (all referred to as messages) across devices bring significant communication overhead for nodes with remote neighbors on other devices (marginal nodes) and unnecessary waiting time for nodes without remote neighbors (central nodes) in the training graph. This paper proposes an efficient GNN training system, AdaQP, to expedite distributed full-graph GNN training. We stochastically quantize messages transferred across devices to lower-precision integers for communication traffic reduction and advocate communication-computation parallelization between marginal nodes and central nodes. We provide theoretical analysis to prove fast training convergence (at the rate of O(T^{-1}) with T being the total number of training epochs) and design an adaptive quantization bit-width assignment scheme for each message based on the analysis, targeting a good trade-off between training convergence and efficiency. Extensive experiments on mainstream graph datasets show that AdaQP substantially improves distributed full-graph training's throughput (up to 3.01 X) with negligible accuracy drop (at most 0.30%) or even accuracy improvement (up to 0.19%) in most cases, showing significant advantages over the state-of-the-art works.

Abstract: The naphtha cracking process heavily relies on the composition of naphtha, which is a complex blend of different hydrocarbons. Predicting the naphtha composition accurately is crucial for efficiently controlling the cracking process and achieving maximum performance. Traditional methods, such as gas chromatography and true boiling curve, are not feasible due to the need for pilot-plant-scale experiments or cost constraints. In this paper, we propose a neural network framework that utilizes chemical property information to improve the performance of naphtha composition prediction. Our proposed framework comprises two parts: a Watson K factor estimation network and a naphtha composition prediction network. Both networks share a feature extraction network based on Convolutional Neural Network (CNN) architecture, while the output layers use Multi-Layer Perceptron (MLP) based networks to generate two different outputs - Watson K factor and naphtha composition. The naphtha composition is expressed in percentages, and its sum should be 100%. To enhance the naphtha composition prediction, we utilize a distillation simulator to obtain the distillation curve from the naphtha composition, which is dependent on its chemical properties. By designing a loss function between the estimated and simulated Watson K factors, we improve the performance of both Watson K estimation and naphtha composition prediction. The experimental results show that our proposed framework can predict the naphtha composition accurately while reflecting real naphtha chemical properties.

Abstract: In the seller-buyer setting on machine learning models, the seller generates different copies based on the original model and distributes them to different buyers, such that adversarial samples generated on one buyer's copy would likely not work on other copies. A known approach achieves this using attractor-based rewriter which injects different attractors to different copies. This induces different adversarial regions in different copies, making adversarial samples generated on one copy not replicable on others. In this paper, we focus on a scenario where multiple malicious buyers collude to attack. We first give two formulations and conduct empirical studies to analyze effectiveness of collusion attack under different assumptions on the attacker's capabilities and properties of the attractors. We observe that existing attractor-based methods do not effectively mislead the colluders in the sense that adversarial samples found are influenced more by the original model instead of the attractors as number of colluders increases. Based on this observation, we propose using adaptive attractors whose weight is guided by a U-shape curve to cover the shortfalls. Experimentation results show that when using our approach, the attack success rate of a collusion attack converges to around 15% even when lots of copies are applied for collusion. In contrast, when using the existing attractor-based rewriter with fixed weight, the attack success rate increases linearly with the number of copies used for collusion.

Abstract: Deep equilibrium models (DEQs) refrain from the traditional layer-stacking paradigm and turn to find the fixed point of a single layer. DEQs have achieved promising performance on different applications with featured memory efficiency. At the same time, the adversarial vulnerability of DEQs raises concerns. Several works propose to certify robustness for monotone DEQs. However, limited efforts are devoted to studying empirical robustness for general DEQs. To this end, we observe that an adversarially trained DEQ requires more forward steps to arrive at the equilibrium state, or even violates its fixed-point structure. Besides, the forward and backward tracks of DEQs are misaligned due to the black-box solvers. These facts cause gradient obfuscation when applying the ready-made attacks to evaluate or adversarially train DEQs. Given this, we develop approaches to estimate the intermediate gradients of DEQs and integrate them into the attacking pipelines. Our approaches facilitate fully white-box evaluations and lead to effective adversarial defense for DEQs. Extensive experiments on CIFAR-10 validate the adversarial robustness of DEQs competitive with deep networks of similar sizes.

Abstract: As Federated Learning (FL) has gained increasing attention, it has become widely acknowledged that straightforwardly applying stochastic gradient descent (SGD) on the overall framework when learning over a sequence of tasks results in the phenomenon known as ``catastrophic forgetting''. Consequently, much FL research has centered on devising federated increasing learning methods to alleviate forgetting while augmenting knowledge. On the other hand, forgetting is not always detrimental. The selective amnesia, also known as federated unlearning, which entails the elimination of specific knowledge, can address privacy concerns and create additional ``space'' for acquiring new knowledge. However, there is a scarcity of extensive surveys that encompass recent advancements and provide a thorough examination of this issue. In this manuscript, we present an extensive survey on the topic of knowledge editing (augmentation/removal) in Federated Learning, with the goal of summarizing the state-of-the-art research and expanding the perspective for various domains. Initially, we introduce an integrated paradigm, referred to as Federated Editable Learning (FEL), by reevaluating the entire lifecycle of FL. Secondly, we provide a comprehensive overview of existing methods, evaluate their position within the proposed paradigm, and emphasize the current challenges they face. Lastly, we explore potential avenues for future research and identify unresolved issues.

Abstract: Deep equilibrium (DEQ) models replace the multiple-layer stacking of conventional deep networks with a fixed-point iteration of a single-layer transformation. Having been demonstrated to be competitive in a variety of real-world scenarios, the adversarial robustness of general DEQs becomes increasingly crucial for their reliable deployment. Existing works improve the robustness of general DEQ models with the widely-used adversarial training (AT) framework, but they fail to exploit the structural uniquenesses of DEQ models. To this end, we interpret DEQs through the lens of neural dynamics and find that AT under-regulates intermediate states. Besides, the intermediate states typically provide predictions with a high prediction entropy. Informed by the correlation between the entropy of dynamical systems and their stability properties, we propose reducing prediction entropy by progressively updating inputs along the neural dynamics. During AT, we also utilize random intermediate states to compute the loss function. Our methods regulate the neural dynamics of DEQ models in this manner. Extensive experiments demonstrate that our methods substantially increase the robustness of DEQ models and even outperform the strong deep network baselines.

Abstract: Population Based Training (PBT) is an efficient hyperparameter optimization algorithm. PBT is a single-objective algorithm, but many real-world hyperparameter optimization problems involve two or more conflicting objectives. In this work, we therefore introduce a multi-objective version of PBT, MO-PBT. Our experiments on diverse multi-objective hyperparameter optimization problems (Precision/Recall, Accuracy/Fairness, Accuracy/Adversarial Robustness) show that MO-PBT outperforms random search, single-objective PBT, and the state-of-the-art multi-objective hyperparameter optimization algorithm MO-ASHA.

Abstract: The limited priors required by neural networks make them the dominating choice to encode and learn policies using reinforcement learning (RL). However, they are also black-boxes, making it hard to understand the agent's behaviour, especially when working on the image level. Therefore, neuro-symbolic RL aims at creating policies that are interpretable in the first place. Unfortunately, interpretability is not explainability. To achieve both, we introduce Neurally gUided Differentiable loGic policiEs (NUDGE). NUDGE exploits trained neural network-based agents to guide the search of candidate-weighted logic rules, then uses differentiable logic to train the logic agents. Our experimental evaluation demonstrates that NUDGE agents can induce interpretable and explainable policies while outperforming purely neural ones and showing good flexibility to environments of different initial states and problem sizes.

Abstract: In this paper, we introduce a novel method for enhancing the effectiveness of on-policy Deep Reinforcement Learning (DRL) algorithms. Current on-policy algorithms, such as Proximal Policy Optimization (PPO) and Asynchronous Advantage Actor-Critic (A3C), do not sufficiently account for cautious interaction with the environment. Our method addresses this gap by explicitly integrating cautious interaction in two critical ways: by maximizing a lower-bound on the true value function plus a constant, thereby promoting a \textit{conservative value estimation}, and by incorporating Thompson sampling for cautious exploration. These features are realized through three surprisingly simple modifications to the A3C algorithm: processing advantage estimates through a ReLU function, spectral normalization, and dropout. We provide theoretical proof that our algorithm maximizes the lower bound, which also grounds Regret Matching Policy Gradients (RMPG), a discrete-action on-policy method for multi-agent reinforcement learning. Our rigorous empirical evaluations across various benchmarks consistently demonstrates our approach's improved performance against existing on-policy algorithms. This research represents a substantial step towards more cautious and effective DRL algorithms, which has the potential to unlock application to complex, real-world problems.

Abstract: In recent years, the community of 'explainable artificial intelligence' (XAI) has created a vast body of methods to bridge a perceived gap between model 'complexity' and 'interpretability'. However, a concrete problem to be solved by XAI methods has not yet been formally stated. As a result, XAI methods are lacking theoretical and empirical evidence for the 'correctness' of their explanations, limiting their potential use for quality-control and transparency purposes. At the same time, Haufe et al. (2014) showed, using simple toy examples, that even standard interpretations of linear models can be highly misleading. Specifically, high importance may be attributed to so-called suppressor variables lacking any statistical relation to the prediction target. This behavior has been confirmed empirically for a large array of XAI methods in Wilming et al. (2022). Here, we go one step further by deriving analytical expressions for the behavior of a variety of popular XAI methods on a simple two-dimensional binary classification problem involving Gaussian class-conditional distributions. We show that the majority of the studied approaches will attribute non-zero importance to a non-class-related suppressor feature in the presence of correlated noise. This poses important limitations on the interpretations and conclusions that the outputs of these XAI methods can afford.

Abstract: Multi-layer perceptron (MLP) is a fundamental component of deep learning that has been extensively employed for various problems. However, recent empirical successes in MLP-based architectures, particularly the progress of the MLP-Mixer, have revealed that there is still hidden potential in improving MLPs to achieve better performance. In this study, we reveal that the MLP-Mixer works effectively as a wide MLP with certain sparse weights. Initially, we clarify that the mixing layer of the Mixer has an effective expression as a wider MLP whose weights are sparse and represented by the Kronecker product. This expression naturally defines a permuted-Kronecker (PK) family, which can be regarded as a general class of mixing layers and is also regarded as an approximation of Monarch matrices. Subsequently, because the PK family effectively constitutes a wide MLP with sparse weights, one can apply the hypothesis proposed by Golubeva, Neyshabur and Gur-Ari (2021) that the prediction performance improves as the width (sparsity) increases when the number of weights is fixed. We empirically verify this hypothesis by maximizing the effective width of the MLP-Mixer, which enables us to determine the appropriate size of the mixing layers quantitatively.

Abstract: Many processes in biology and drug discovery involve various 3D interactions between different molecules, such as protein and protein, protein and small molecule, etc. Designing a generalist model to learn universal molecular interactions is valuable yet challenging, given that different molecules are usually represented in different granularity. In this paper, we first propose to universally represent a 3D molecule as a geometric graph of sets, in contrast to conventional single-level representations. Upon the proposed unified representation, we then propose a Generalist Equivariant Transformer (GET) to effectively capture both sparse block-level and dense atom-level interactions. To be specific, GET consists of a bilevel attention module, a feed-forward module and a layer normalization module, where, notably, each module is E(3) equivariant to meet the symmetry of 3D world. Extensive experiments on the prediction of protein-protein affinity, ligand binding affinity, and ligand efficacy prediction verify the effectiveness of our proposed method against existing methods, and reveal its potential to learn transferable knowledge across different domains and different tasks.

Abstract: With the growth of model and data sizes, a broad effort has been made to design pruning techniques that reduce the resource demand of deep learning pipelines, while retaining model performance. In order to reduce both inference and training costs, a prominent line of work uses low-rank matrix factorizations to represent the network weights. Although able to retain accuracy, we observe that low-rank methods tend to compromise model robustness against adversarial perturbations. By modeling robustness in terms of the condition number of the neural network, we argue that this loss of robustness is due to the exploding singular values of the low-rank weight matrices. Thus, we introduce a robust low-rank training algorithm that maintains the network's weights on the low-rank matrix manifold while simultaneously enforcing approximate orthonormal constraints. The resulting model reduces both training and inference costs while ensuring well-conditioning and thus better adversarial robustness, without compromising model accuracy. This is shown by extensive numerical evidence and by our main approximation theorem that shows the computed robust low-rank network well-approximates the ideal full model, provided a highly performing low-rank sub-network exists.

Abstract: Energy-based learning is a powerful learning paradigm that encapsulates various discriminative and generative approaches. An energy-based model (EBM) is typically formed of inner-model(s) that learn a combination of the different features to generate an energy mapping for each input configuration. In this paper, we focus on the diversity of the produced feature set. We extend the probably approximately correct (PAC) theory of EBMs and analyze the effect of redundancy reduction on the performance of EBMs. We derive generalization bounds for various learning contexts, i.e., regression, classification, and implicit regression, with different energy functions and we show that indeed reducing redundancy of the feature set can consistently decrease the gap between the true and empirical expectation of the energy and boosts the performance of the model.

Abstract: Message passing on factor graphs is a powerful framework for probabilistic inference, which finds important applications in various scientific domains. The most wide-spread message passing scheme is the sum-product algorithm (SPA) which gives exact results on trees but often fails on graphs with many small cycles. We search for an alternative message passing algorithm that works particularly well on such cyclic graphs. Therefore, we challenge the extrinsic principle of the SPA, which loses its objective on graphs with cycles. We further replace the local SPA message update rule at the factor nodes of the underlying graph with a generic mapping, which is optimized in a data-driven fashion. These modifications lead to a considerable improvement in performance while preserving the simplicity of the SPA. We evaluate our method for two classes of cyclic graphs: the 2x2 fully connected Ising grid and factor graphs for symbol detection on linear communication channels with inter-symbol interference. To enable the method for large graphs as they occur in practical applications, we develop a novel loss function that is inspired by the Bethe approximation from statistical physics and allows for training in an unsupervised fashion.

Abstract: Neural networks are powerful functions with widespread use, but the theoretical behaviour of these functions is not fully understood. Creating deep neural networks by stacking many layers has achieved exceptional performance in many applications and contributed to the recent explosion of these methods. Previous works have shown that depth can exponentially increase the expressibility of the network. However, as networks get deeper and deeper, they are more susceptible to becoming degenerate. We observe this degeneracy in the sense that on initialization, inputs tend to become more and more correlated as they travel through the layers of the network. If a network has too many layers, it tends to approximate a (random) constant function, making it effectively incapable of distinguishing between inputs. This seems to affect the training of the network and cause it to perform poorly, as we empirically investigate in this paper. We use a simple algorithm that can accurately predict the level of degeneracy for any given fully connected ReLU network architecture, and demonstrate how the predicted degeneracy relates to training dynamics of the network. We also compare this prediction to predictions derived using infinite width networks.

Abstract: Security-constrained unit commitment (SCUC) is a computationally complex process utilized in power system day-ahead scheduling and market clearing. SCUC is run daily and requires state-of-the-art algorithms to speed up the process. The constraints and data associated with SCUC are both geographically and temporally correlated to ensure the reliability of the solution, which further increases the complexity. In this paper, an advanced machine learning (ML) model is used to study the patterns in power system historical data, which inherently considers both spatial and temporal (ST) correlations in constraints. The ST-correlated ML model is trained to understand spatial correlation by considering graph neural networks (GNN) whereas temporal sequences are studied using long short-term memory (LSTM) networks. The proposed approach is validated on several test systems namely, IEEE 24-Bus system, IEEE-73 Bus system, IEEE 118-Bus system, and synthetic South-Carolina (SC) 500-Bus system. Moreover, B-{\theta} and power transfer distribution factor (PTDF) based SCUC formulations were considered in this research. Simulation results demonstrate that the ST approach can effectively predict generator commitment schedule and classify critical and non-critical lines in the system which are utilized for model reduction of SCUC to obtain computational enhancement without loss in solution quality

Abstract: Interpretable models are designed to make decisions in a human-interpretable manner. Representatively, Concept Bottleneck Models (CBM) follow a two-step process of concept prediction and class prediction based on the predicted concepts. CBM provides explanations with high-level concepts derived from concept predictions; thus, reliable concept predictions are important for trustworthiness. In this study, we address the ambiguity issue that can harm reliability. While the existence of a concept can often be ambiguous in the data, CBM predicts concepts deterministically without considering this ambiguity. To provide a reliable interpretation against this ambiguity, we propose Probabilistic Concept Bottleneck Models (ProbCBM). By leveraging probabilistic concept embeddings, ProbCBM models uncertainty in concept prediction and provides explanations based on the concept and its corresponding uncertainty. This uncertainty enhances the reliability of the explanations. Furthermore, as class uncertainty is derived from concept uncertainty in ProbCBM, we can explain class uncertainty by means of concept uncertainty. Code is publicly available at https://github.com/ejkim47/prob-cbm.

Abstract: Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, deep learning pipelines are notoriously data-hungry, while generating reference calculations is computationally demanding. To overcome this difficulty, we propose a transfer learning algorithm that leverages the ability of graph neural networks (GNNs) in describing chemical environments, together with kernel mean embeddings. We extract a feature map from GNNs pre-trained on the OC20 dataset and use it to learn the potential energy surface from system-specific datasets of catalytic processes. Our method is further enhanced by a flexible kernel function that incorporates chemical species information, resulting in improved performance and interpretability. We test our approach on a series of realistic datasets of increasing complexity, showing excellent generalization and transferability performance, and improving on methods that rely on GNNs or ridge regression alone, as well as similar fine-tuning approaches. We make the code available to the community at https://github.com/IsakFalk/atomistic_transfer_mekrr.

Abstract: Federated learning (FL) has been gaining attention for its ability to share knowledge while maintaining user data, protecting privacy, increasing learning efficiency, and reducing communication overhead. Decentralized FL (DFL) is a decentralized network architecture that eliminates the need for a central server in contrast to centralized FL (CFL). DFL enables direct communication between clients, resulting in significant savings in communication resources. In this paper, a comprehensive survey and profound perspective is provided for DFL. First, a review of the methodology, challenges, and variants of CFL is conducted, laying the background of DFL. Then, a systematic and detailed perspective on DFL is introduced, including iteration order, communication protocols, network topologies, paradigm proposals, and temporal variability. Next, based on the definition of DFL, several extended variants and categorizations are proposed with state-of-the-art technologies. Lastly, in addition to summarizing the current challenges in the DFL, some possible solutions and future research directions are also discussed.

Abstract: The self-attention mechanism in transformers and the message-passing mechanism in graph neural networks are repeatedly applied within deep learning architectures. We show that this application inevitably leads to oversmoothing, i.e., to similar representations at the deeper layers for different tokens in transformers and different nodes in graph neural networks. Based on our analysis, we present a correction term to the aggregating operator of these mechanisms. Empirically, this simple term eliminates much of the oversmoothing problem in visual transformers, obtaining performance in weakly supervised segmentation that surpasses elaborate baseline methods that introduce multiple auxiliary networks and training phrases. In graph neural networks, the correction term enables the training of very deep architectures more effectively than many recent solutions to the same problem.

Abstract: Machine Learning (ML) algorithms are vulnerable to poisoning attacks, where a fraction of the training data is manipulated to deliberately degrade the algorithms' performance. Optimal attacks can be formulated as bilevel optimization problems and help to assess their robustness in worst-case scenarios. We show that current approaches, which typically assume that hyperparameters remain constant, lead to an overly pessimistic view of the algorithms' robustness and of the impact of regularization. We propose a novel optimal attack formulation that considers the effect of the attack on the hyperparameters and models the attack as a multiobjective bilevel optimization problem. This allows to formulate optimal attacks, learn hyperparameters and evaluate robustness under worst-case conditions. We apply this attack formulation to several ML classifiers using $L_2$ and $L_1$ regularization. Our evaluation on multiple datasets confirms the limitations of previous strategies and evidences the benefits of using $L_2$ and $L_1$ regularization to dampen the effect of poisoning attacks.

Abstract: This paper explores the use of clustering methods and machine learning algorithms, including Natural Language Processing (NLP), to identify and classify problems identified in credit risk models through textual information contained in validation reports. Using a unique dataset of 657 findings raised by validation teams in a large international banking group between January 2019 and December 2022. The findings are classified into nine validation dimensions and assigned a severity level by validators using their expert knowledge. The authors use embedding generation for the findings' titles and observations using four different pre-trained models, including "module\_url" from TensorFlow Hub and three models from the SentenceTransformer library, namely "all-mpnet-base-v2", "all-MiniLM-L6-v2", and "paraphrase-mpnet-base-v2". The paper uses and compares various clustering methods in grouping findings with similar characteristics, enabling the identification of common problems within each validation dimension and severity. The results of the study show that clustering is an effective approach for identifying and classifying credit risk model problems with accuracy higher than 60\%. The authors also employ machine learning algorithms, including logistic regression and XGBoost, to predict the validation dimension and its severity, achieving an accuracy of 80\% for XGBoost algorithm. Furthermore, the study identifies the top 10 words that predict a validation dimension and severity. Overall, this paper makes a contribution by demonstrating the usefulness of clustering and machine learning for analyzing textual information in validation reports, and providing insights into the types of problems encountered in the development and validation of credit risk models.

Abstract: The precise prediction of molecular properties holds paramount importance in facilitating the development of innovative treatments and comprehending the intricate interplay between chemicals and biological systems. In this study, we propose a novel approach that integrates graph representations of individual molecular structures with multi-domain information from biomedical knowledge graphs (KGs). Integrating information from both levels, we can pre-train a more extensive and robust representation for both molecule-level and KG-level prediction tasks with our novel self-supervision strategy. For performance evaluation, we fine-tune our pre-trained model on 11 challenging chemical property prediction tasks. Results from our framework demonstrate our fine-tuned models outperform existing state-of-the-art models.

Abstract: Stochastic approximation with multiple coupled sequences (MSA) has found broad applications in machine learning as it encompasses a rich class of problems including bilevel optimization (BLO), multi-level compositional optimization (MCO), and reinforcement learning (specifically, actor-critic methods). However, designing provably-efficient federated algorithms for MSA has been an elusive question even for the special case of double sequence approximation (DSA). Towards this goal, we develop FedMSA which is the first federated algorithm for MSA, and establish its near-optimal communication complexity. As core novelties, (i) FedMSA enables the provable estimation of hypergradients in BLO and MCO via local client updates, which has been a notable bottleneck in prior theory, and (ii) our convergence guarantees are sensitive to the heterogeneity-level of the problem. We also incorporate momentum and variance reduction techniques to achieve further acceleration leading to near-optimal rates. Finally, we provide experiments that support our theory and demonstrate the empirical benefits of FedMSA. As an example, FedMSA enables order-of-magnitude savings in communication rounds compared to prior federated BLO schemes.

Abstract: This paper presents a novel design of the system aimed at supporting the Wikipedia community in addressing vandalism on the platform. To achieve this, we collected a massive dataset of 47 languages, and applied advanced filtering and feature engineering techniques, including multilingual masked language modeling to build the training dataset from human-generated data. The performance of the system was evaluated through comparison with the one used in production in Wikipedia, known as ORES. Our research results in a significant increase in the number of languages covered, making Wikipedia patrolling more efficient to a wider range of communities. Furthermore, our model outperforms ORES, ensuring that the results provided are not only more accurate but also less biased against certain groups of contributors.

Abstract: Generative adversarial networks (GANs) comprise a generator, trained to learn the underlying distribution of the desired data, and a discriminator, trained to distinguish real samples from those output by the generator. A majority of GAN literature focuses on understanding the optimality of the discriminator through integral probability metric (IPM) or divergence based analysis. In this paper, we propose a unified approach to analyzing the generator optimization through variational approach. In $f$-divergence-minimizing GANs, we show that the optimal generator is the one that matches the score of its output distribution with that of the data distribution, while in IPM GANs, we show that this optimal generator matches score-like functions, involving the flow-field of the kernel associated with a chosen IPM constraint space. Further, the IPM-GAN optimization can be seen as one of smoothed score-matching, where the scores of the data and the generator distributions are convolved with the kernel associated with the constraint. The proposed approach serves to unify score-based training and existing GAN flavors, leveraging results from normalizing flows, while also providing explanations for empirical phenomena such as the stability of non-saturating GAN losses. Based on these results, we propose novel alternatives to $f$-GAN and IPM-GAN training based on score and flow matching, and discriminator-guided Langevin sampling.

Abstract: We introduce an adaptive method with formal quality guarantees for weak supervision in a non-stationary setting. Our goal is to infer the unknown labels of a sequence of data by using weak supervision sources that provide independent noisy signals of the correct classification for each data point. This setting includes crowdsourcing and programmatic weak supervision. We focus on the non-stationary case, where the accuracy of the weak supervision sources can drift over time, e.g., because of changes in the underlying data distribution. Due to the drift, older data could provide misleading information to infer the label of the current data point. Previous work relied on a priori assumptions on the magnitude of the drift to decide how much data to use from the past. Comparatively, our algorithm does not require any assumptions on the drift, and it adapts based on the input. In particular, at each step, our algorithm guarantees an estimation of the current accuracies of the weak supervision sources over a window of past observations that minimizes a trade-off between the error due to the variance of the estimation and the error due to the drift. Experiments on synthetic and real-world labelers show that our approach indeed adapts to the drift. Unlike fixed-window-size strategies, it dynamically chooses a window size that allows it to consistently maintain good performance.

Abstract: As machine learning models become increasingly prevalent in medical diagnostics, the need for interpretability and transparency becomes paramount. The XAI Renaissance signifies a significant shift in the field, aiming to redefine the interpretability of medical diagnostic models. This paper explores the innovative approaches and methodologies within the realm of Explainable AI (XAI) that are revolutionizing the interpretability of medical diagnostic models. By shedding light on the underlying decision-making process, XAI techniques empower healthcare professionals to understand, trust, and effectively utilize these models for accurate and reliable medical diagnoses. This review highlights the key advancements in XAI for medical diagnostics and their potential to transform the healthcare landscape, ultimately improving patient outcomes and fostering trust in AI-driven diagnostic systems.

Abstract: Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired drug-like properties. However, molecular graph-based models with disentanglement and multivariate explicit latent conditioning have not been fully elucidated. To address this, we proposed a molecular-graph $\beta$-CVAE model for de novo drug design. Here, we empirically tuned the value of disentanglement and assessed its ability to generate molecules with optimised univariate- or-multivariate properties. In particular, we optimised the octanol-water partition coefficient (ClogP), molar refractivity (CMR), quantitative estimate of drug-likeness (QED), and synthetic accessibility score (SAS). Results suggest that a lower $\beta$ value increases the uniqueness of generated molecules (exploration). Univariate optimisation results showed our model generated molecular property averages of ClogP = 41.07% $\pm$ 0.01% and CMR 66.76% $\pm$ 0.01% by the Ghose filter. Multivariate property optimisation results showed that our model generated an average of 30.07% $\pm$ 0.01% molecules for both desired properties. Furthermore, our model improved the QED and SAS (exploitation) of molecules generated. Together, these results suggest that the $\beta$-CVAE could balance exploration and exploitation through disentanglement and is a promising model for de novo drug design, thus providing a basis for future studies.

Abstract: Differentially private (DP) training methods like DP-SGD can protect sensitive training data by ensuring that ML models will not reveal private information. An alternative approach, which this paper studies, is to use a sensitive dataset to generate a new synthetic dataset which is differentially private with respect to the original data. Doing so has several advantages: synthetic data can be reused for other tasks (including for hyper parameter tuning), retained indefinitely, or shared with third parties without sacrificing privacy. However, obtaining DP data is much harder than introducing DP during training. To make it feasible for text, recent work has utilized public data by starting with a pre-trained generative language model and privately finetuning it on sensitive data. This model can be used to sample a DP synthetic dataset. While this strategy seems straightforward, executing it has proven problematic. Previous approaches either show significant performance loss, or have, as we show, critical design flaws. In this paper we demonstrate that a proper training objective along with tuning fewer parameters results in excellent DP synthetic data quality. Our approach is competitive with direct DP-training of downstream classifiers in terms of performance on downstream tasks. We also demonstrate that our DP synthetic data is not only useful for downstream classifier training, but also to tune those same models.

Abstract: This work proposes a Momentum-Enabled Kronecker-Factor-Based Optimizer Using Rank-1 updates, called MKOR, that improves the training time and convergence properties of deep neural networks (DNNs). Second-order techniques, while enjoying higher convergence rates vs first-order counterparts, have cubic complexity with respect to either the model size and/or the training batch size. Hence they exhibit poor scalability and performance in transformer models, e.g. large language models (LLMs), because the batch sizes in these models scale by the attention mechanism sequence length, leading to large model size and batch sizes. MKOR's complexity is quadratic with respect to the model size, alleviating the computation bottlenecks in second-order methods. Because of their high computation complexity, state-of-the-art implementations of second-order methods can only afford to update the second order information infrequently, and thus do not fully exploit the promise of better convergence from these updates. By reducing the communication complexity of the second-order updates as well as achieving a linear communication complexity, MKOR increases the frequency of second order updates. We also propose a hybrid version of MKOR (called MKOR-H) that mid-training falls backs to a first order optimizer if the second order updates no longer accelerate convergence. Our experiments show that MKOR outperforms state -of-the-art first order methods, e.g. the LAMB optimizer, and best implementations of second-order methods, i.e. KAISA/KFAC, up to 2.57x and 1.85x respectively on BERT-Large-Uncased on 64 GPUs.

Abstract: The objective of continual learning (CL) is to learn tasks sequentially without retraining on earlier tasks. However, when subjected to CL, traditional neural networks exhibit catastrophic forgetting and limited generalization. To overcome these problems, we introduce a novel method called 'Gate and Obstruct Network' (GateON). GateON combines learnable gating of activity and online estimation of parameter relevance to safeguard crucial knowledge from being overwritten. Our method generates partially overlapping pathways between tasks which permits forward and backward transfer during sequential learning. GateON addresses the issue of network saturation after parameter fixation by a re-activation mechanism of fixed neurons, enabling large-scale continual learning. GateON is implemented on a wide range of networks (fully-connected, CNN, Transformers), has low computational complexity, effectively learns up to 100 MNIST learning tasks, and achieves top-tier results for pre-trained BERT in CL-based NLP tasks.

Abstract: We consider deep neural networks with a Lipschitz continuous activation function and with weight matrices of variable widths. We establish a uniform convergence analysis framework in which sufficient conditions on weight matrices and bias vectors together with the Lipschitz constant are provided to ensure uniform convergence of the deep neural networks to a meaningful function as the number of their layers tends to infinity. In the framework, special results on uniform convergence of deep neural networks with a fixed width, bounded widths and unbounded widths are presented. In particular, as convolutional neural networks are special deep neural networks with weight matrices of increasing widths, we put forward conditions on the mask sequence which lead to uniform convergence of resulting convolutional neural networks. The Lipschitz continuity assumption on the activation functions allows us to include in our theory most of commonly used activation functions in applications.

Abstract: The standard methodology of evaluating large language models (LLMs) based on static pairs of inputs and outputs is insufficient for developing assistants: this kind of assessments fails to take into account the essential interactive element in their deployment, and therefore limits how we understand language model capabilities. We introduce CheckMate, an adaptable prototype platform for humans to interact with and evaluate LLMs. We conduct a study with CheckMate to evaluate three language models~(InstructGPT, ChatGPT, and GPT-4) as assistants in proving undergraduate-level mathematics, with a mixed cohort of participants from undergraduate students to professors of mathematics. We release the resulting interaction and rating dataset, MathConverse. By analysing MathConverse, we derive a preliminary taxonomy of human behaviours and uncover that despite a generally positive correlation, there are notable instances of divergence between correctness and perceived helpfulness in LLM generations, amongst other findings. Further, we identify useful scenarios and existing issues of GPT-4 in mathematical reasoning through a series of case studies contributed by expert mathematicians. We conclude with actionable takeaways for ML practitioners and mathematicians: models which communicate uncertainty, respond well to user corrections, are more interpretable and concise may constitute better assistants; interactive evaluation is a promising way to continually navigate the capability of these models; humans should be aware of language models' algebraic fallibility, and for that reason discern where they should be used.

Abstract: With the research advancement of Artificial Intelligence in the last years, there are new opportunities to mitigate real-world problems and advance technologically. Image recognition models in particular, are assigned with perception tasks to mitigate complex real-world challenges and lead to new solutions. Furthermore, the computational complexity and demand for resources of such models has also increased. To mitigate this, model optimization and hardware acceleration has come into play, but effectively integrating such concepts is a challenging and error-prone process. In order to allow developers and researchers to explore the robustness of deep learning image recognition models deployed on different hardware acceleration devices, we propose MutateNN, a tool that provides mutation testing and analysis capabilities for that purpose. To showcase its capabilities, we utilized 21 mutations for 7 widely-known pre-trained deep neural network models. We deployed our mutants on 4 different devices of varying computational capabilities and observed discrepancies in mutants related to conditional operations, as well as some unstable behaviour with those related to arithmetic types.

Abstract: Group imbalance, resulting from inadequate or unrepresentative data collection methods, is a primary cause of representation bias in datasets. Representation bias can exist with respect to different groups of one or more protected attributes and might lead to prejudicial and discriminatory outcomes toward certain groups of individuals; in cases where a learning model is trained on such biased data. This paper presents MASC, a data augmentation approach that leverages affinity clustering to balance the representation of non-protected and protected groups of a target dataset by utilizing instances of the same protected attributes from similar datasets that are categorized in the same cluster as the target dataset by sharing instances of the protected attribute. The proposed method involves constructing an affinity matrix by quantifying distribution discrepancies between dataset pairs and transforming them into a symmetric pairwise similarity matrix. A non-parametric spectral clustering is then applied to this affinity matrix, automatically categorizing the datasets into an optimal number of clusters. We perform a step-by-step experiment as a demo of our method to show the procedure of the proposed data augmentation method and evaluate and discuss its performance. A comparison with other data augmentation methods, both pre- and post-augmentation, is conducted, along with a model evaluation analysis of each method. Our method can handle non-binary protected attributes so, in our experiments, bias is measured in a non-binary protected attribute setup w.r.t. racial groups distribution for two separate minority groups in comparison with the majority group before and after debiasing. Empirical results imply that our method of augmenting dataset biases using real (genuine) data from similar contexts can effectively debias the target datasets comparably to existing data augmentation strategies.

Abstract: Transformers use the dense self-attention mechanism which gives a lot of flexibility for long-range connectivity. Over multiple layers of a deep transformer, the number of possible connectivity patterns increases exponentially. However, very few of these contribute to the performance of the network, and even fewer are essential. We hypothesize that there are sparsely connected sub-networks within a transformer, called information pathways which can be trained independently. However, the dynamic (i.e., input-dependent) nature of these pathways makes it difficult to prune dense self-attention during training. But the overall distribution of these pathways is often predictable. We take advantage of this fact to propose Stochastically Subsampled self-Attention (SSA) - a general-purpose training strategy for transformers that can reduce both the memory and computational cost of self-attention by 4 to 8 times during training while also serving as a regularization method - improving generalization over dense training. We show that an ensemble of sub-models can be formed from the subsampled pathways within a network, which can achieve better performance than its densely attended counterpart. We perform experiments on a variety of NLP, computer vision and graph learning tasks in both generative and discriminative settings to provide empirical evidence for our claims and show the effectiveness of the proposed method.

Abstract: Transfer learning - i.e., further fine-tuning a pre-trained model on a downstream task - can confer significant advantages, including improved downstream performance, faster convergence, and better sample efficiency. These advantages have led to a proliferation of task-specific fine-tuned models, which typically can only perform a single task and do not benefit from one another. Recently, model merging techniques have emerged as a solution to combine multiple task-specific models into a single multitask model without performing additional training. However, existing merging methods often ignore the interference between parameters of different models, resulting in large performance drops when merging multiple models. In this paper, we demonstrate that prior merging techniques inadvertently lose valuable information due to two major sources of interference: (a) interference due to redundant parameter values and (b) disagreement on the sign of a given parameter's values across models. To address this, we propose our method, TrIm, Elect Sign & Merge (TIES-Merging), which introduces three novel steps when merging models: (1) resetting parameters that only changed a small amount during fine-tuning, (2) resolving sign conflicts, and (3) merging only the parameters that are in alignment with the final agreed-upon sign. We find that TIES-Merging outperforms several existing methods in diverse settings covering a range of modalities, domains, number of tasks, model sizes, architectures, and fine-tuning settings. We further analyze the impact of different types of interference on model parameters, highlight the importance of resolving sign interference. Our code is available at https://github.com/prateeky2806/ties-merging

Abstract: In agronomics, predicting crop yield at a per field/county granularity is important for farmers to minimize uncertainty and plan seeding for the next crop cycle. While state-of-the-art prediction techniques employ graph convolutional nets (GCN) to predict future crop yields given relevant features and crop yields of previous years, a dense underlying graph kernel requires long training and execution time. In this paper, we propose a graph sparsification method based on the Fiedler number to remove edges from a complete graph kernel, in order to lower the complexity of GCN training/execution. Specifically, we first show that greedily removing an edge at a time that induces the minimal change in the second eigenvalue leads to a sparse graph with good GCN performance. We then propose a fast method to choose an edge for removal per iteration based on an eigenvalue perturbation theorem. Experiments show that our Fiedler-based method produces a sparse graph with good GCN performance compared to other graph sparsification schemes in crop yield prediction.

Abstract: Imitation learning (IL) algorithms often rely on inverse reinforcement learning (IRL) to first learn a reward function from expert demonstrations. However, IRL can suffer from identifiability issues and there is no performance or efficiency guarantee when training with the learned reward function. In this paper, we propose Protagonist Antagonist Guided Adversarial Reward (PAGAR), a semi-supervised learning paradigm for designing rewards for policy training. PAGAR employs an iterative adversarially search for reward functions to maximize the performance gap between a protagonist policy and an antagonist policy. This allows the protagonist policy to perform well across a set of possible reward functions despite the identifiability issue. When integrated with IRL-based IL, PAGAR guarantees that the trained policy succeeds in the underlying task. Furthermore, we introduce a practical on-and-off policy approach to IL with PAGAR. This approach maximally utilizes samples from both the protagonist and antagonist policies for the optimization of policy and reward functions. Experimental results demonstrate that our algorithm achieves higher training efficiency compared to state-of-the-art IL/IRL baselines in standard settings, as well as zero-shot learning from demonstrations in transfer environments.