bluuebunny/crossref_metadata_2025 huggingface dataset:
Clarifying the Behavior and the Difficulty of Adversarial Training
Authors: Cheng Xu , Zhang Hao , Xin Yue , Shen Wen , Zhang Quanshi
Published: March 2024

Adversarial training is usually difficult to optimize. This paper provides conceptual and analytic insights into the difficulty of adversarial training via a simple theoretical study, where we derive an approximate dynamics of a recursive multi-step attack in a simple setting. Despite the simplicity of our theory, it still reveals verifiable predictions about various phenomena in adversarial training under real-world settings. First, compared to vanilla training, adversarial training is more likely to boost the influence of input samples with large gradient norms in an exponential manner. Besides, adversarial training also strengthens the influence of the Hessian matrix of the loss w.r.t. network parameters, which is more likely to make network parameters oscillate and boosts the difficulty of adversarial training.
Make Prompts Adaptable: Bayesian Modeling for Vision-Language Prompt Learning with Data-Dependent Prior
Authors: Cho Youngjae , Bae HeeSun , Shin Seungjae , Youn Yeo Dong , Joo Weonyoung , Moon Il-Chul
Published: March 2024

Recent vision-language pre-trained (VLP) models have become the backbone for many downstream tasks, but they are utilized as frozen model without learning. Prompt learning is a method to improve the pre-trained VLP model by adding a learnable context vector to the inputs of the text encoder. In a few-shot learning scenario of the downstream task, MLE training can lead the context vector to over-fit dominant image features in the training data. This overfitting can potentially harm the generalization ability, especially in the presence of a distribution shift between the training and test dataset. This paper presents a Bayesian-based framework of prompt tuning, which could alleviate the over-fitting issues on few-shot learning application and increase the adaptability of prompts on unobserved instances. Specifically, modeling data-dependent prior enhances the adaptability of text features for both seen and unseen image features without the trade-off of performance between them. Based on the Bayesian framework, we utilize the Wasserstein gradient flow in the estimation of our target posterior distribution, which enables our prompt to be flexible in capturing the complex modes of image features. We demonstrate the effectiveness of our method on benchmark datasets for several experiments by showing statistically significant improvements on performance compared to existing methods.
DUEL: Duplicate Elimination on Active Memory for Self-Supervised Class-Imbalanced Learning
Authors: Choi Won-Seok , Lee Hyundo , Han Dong-Sig , Park Junseok , Koo Heeyeon , Zhang Byoung-Tak
Published: March 2024

Recent machine learning algorithms have been developed using well-curated datasets, which often require substantial cost and resources. On the other hand, the direct use of raw data often leads to overfitting towards frequently occurring class information. To address class imbalances cost-efficiently, we propose an active data filtering process during self-supervised pre-training in our novel framework, Duplicate Elimination (DUEL). This framework integrates an active memory inspired by human working memory and introduces distinctiveness information, which measures the diversity of the data in the memory, to optimize both the feature extractor and the memory. The DUEL policy, which replaces the most duplicated data with new samples, aims to enhance the distinctiveness information in the memory and thereby mitigate class imbalances. We validate the effectiveness of the DUEL framework in class-imbalanced environments, demonstrating its robustness and providing reliable results in downstream tasks. We also analyze the role of the DUEL policy in the training process through various metrics and visualizations.
RLfOLD: Reinforcement Learning from Online Demonstrations in Urban Autonomous Driving
Authors: Coelho Daniel , Oliveira Miguel , Santos Vitor
Published: March 2024

Reinforcement Learning from Demonstrations (RLfD) has emerged as an effective method by fusing expert demonstrations into Reinforcement Learning (RL) training, harnessing the strengths of both Imitation Learning (IL) and RL. However, existing algorithms rely on offline demonstrations, which can introduce a distribution gap between the demonstrations and the actual training environment, limiting their performance. In this paper, we propose a novel approach, Reinforcement Learning from Online Demonstrations (RLfOLD), that leverages online demonstrations to address this limitation, ensuring the agent learns from relevant and up-to-date scenarios, thus effectively bridging the distribution gap. Unlike conventional policy networks used in typical actor-critic algorithms, RLfOLD introduces a policy network that outputs two standard deviations: one for exploration and the other for IL training. This novel design allows the agent to adapt to varying levels of uncertainty inherent in both RL and IL. Furthermore, we introduce an exploration process guided by an online expert, incorporating an uncertainty-based technique. Our experiments on the CARLA NoCrash benchmark demonstrate the effectiveness and efficiency of RLfOLD. Notably, even with a significantly smaller encoder and a single camera setup, RLfOLD surpasses state-of-the-art methods in this evaluation. These results, achieved with limited resources, highlight RLfOLD as a highly promising solution for real-world applications.
Continual Vision-Language Retrieval via Dynamic Knowledge Rectification
Authors: Cui Zhenyu , Peng Yuxin , Wang Xun , Zhu Manyu , Zhou Jiahuan
Published: March 2024

The recent large-scale pre-trained models like CLIP have aroused great concern in vision-language tasks. However, when required to match image-text data collected in a streaming manner, namely Continual Vision-Language Retrieval (CVRL), their performances are still limited due to the catastrophic forgetting of the learned old knowledge. To handle this issue, advanced methods are proposed to distill the affinity knowledge between images and texts from the old model to the new one for anti-forgetting. Unfortunately, existing approaches neglect the impact of incorrect affinity, which prevents the balance between the anti-forgetting of old knowledge and the acquisition of new knowledge. Therefore, we propose a novel framework called Dynamic Knowledge Rectification (DKR) that simultaneously achieves incorrect knowledge filtering and rectification. Specifically, we first filter the incorrect affinity knowledge calculated by the old model on the new data. Then, a knowledge rectification method is designed to rectify the incorrect affinities while preserving the correct ones. In particular, for the new data that can only be correctly retrieved by the new model, we rectify them with the corresponding new affinity to protect them from negative transfer. Additionally, for those that can not be retrieved by either the old or the new model, we introduce paired ground-truth labels to promote the acquisition of both old and new knowledge. Extensive experiments on several benchmark datasets demonstrate the effectiveness of our DKR and its superiority against state-of-the-art methods.
Roll with the Punches: Expansion and Shrinkage of Soft Label Selection for Semi-supervised Fine-Grained Learning
Authors: Duan Yue , Zhao Zhen , Qi Lei , Zhou Luping , Wang Lei , Shi Yinghuan
Published: March 2024

While semi-supervised learning (SSL) has yielded promising results, the more realistic SSL scenario remains to be explored, in which the unlabeled data exhibits extremely high recognition difficulty, e.g., fine-grained visual classification in the context of SSL (SS-FGVC). The increased recognition difficulty on fine-grained unlabeled data spells disaster for pseudo-labeling accuracy, resulting in poor performance of the SSL model. To tackle this challenge, we propose Soft Label Selection with Confidence-Aware Clustering based on Class Transition Tracking (SoC) by reconstructing the pseudo-label selection process by jointly optimizing Expansion Objective and Shrinkage Objective, which is based on a soft label manner. Respectively, the former objective encourages soft labels to absorb more candidate classes to ensure the attendance of ground-truth class, while the latter encourages soft labels to reject more noisy classes, which is theoretically proved to be equivalent to entropy minimization. In comparisons with various state-of-the-art methods, our approach demonstrates its superior performance in SS-FGVC. Checkpoints and source code are available at https://github.com/NJUyued/SoC4SS-FGVC.
Causal Adversarial Perturbations for Individual Fairness and Robustness in Heterogeneous Data Spaces
Authors: Ehyaei Ahmad-Reza , Mohammadi Kiarash , Karimi Amir-Hossein , Samadi Samira , Farnadi Golnoosh
Published: March 2024

As responsible AI gains importance in machine learning algorithms, properties like fairness, adversarial robustness, and causality have received considerable attention in recent years. However, despite their individual significance, there remains a critical gap in simultaneously exploring and integrating these properties. In this paper, we propose a novel approach that examines the relationship between individual fairness, adversarial robustness, and structural causal models (SCMs) in heterogeneous data spaces, particularly when dealing with discrete sensitive attributes. We use SCMs and sensitive attributes to create a fair metric and apply it to measure semantic similarity among individuals. By introducing a novel causal adversarial perturbation (CAP) and applying adversarial training, we create a new regularizer that combines individual fairness, causality, and robustness in the classifier. Our method is evaluated on both real-world and synthetic datasets, demonstrating its effectiveness in achieving an accurate classifier that simultaneously exhibits fairness, adversarial robustness, and causal awareness.
A Score-Based Deterministic Diffusion Algorithm with Smooth Scores for General Distributions
Authors: Elamvazhuthi Karthik , Zhang Xuechen , Jacobs Matthew , Oymak Samet , Pasqualetti Fabio
Published: March 2024

Score matching based diffusion has shown to achieve the state of art results in generation modeling. In the original score matching based diffusion algorithm, the forward equation is a differential equation for which the probability density equation evolves according to a linear partial differential equation, the Fokker-Planck equation. A drawback of this approach is that one needs the data distribution to have a Lipschitz logarithmic gradient. This excludes a large class of data distributions that have a compact support. We present a deterministic diffusion process for which the vector fields are always Lipschitz and hence the score does not explode for probability measures with compact support. This deterministic diffusion process can be seen as a regularization of the porous media equation equation, which enables one to guarantee long term convergence of the forward process to the noise distribution. Though the porous media equation is itself not always guaranteed to have a Lipschitz vector field, it can be used to understand the closeness of the output of the algorithm to the data distribution as a function of the the time horizon and score matching error. This analysis enables us to show that the algorithm has better dependence on the score matching error than approaches based on stochastic diffusions. Using numerical experiments we verify our theoretical results on example one and two dimensional data distributions which are compactly supported. Additionally, we validate the approach on a modified MNIST data set for which the distribution is concentrated on a compact set. In each of the experiments, the approach using deterministic diffusion performs better that the diffusion algorithm with stochastic forward process, when considering the FID scores of the generated samples.
Feature Transportation Improves Graph Neural Networks
Authors: Eliasof Moshe , Haber Eldad , Treister Eran
Published: March 2024

Graph neural networks (GNNs) have shown remarkable success in learning representations for graph-structured data. However, GNNs still face challenges in modeling complex phenomena that involve feature transportation. In this paper, we propose a novel GNN architecture inspired by Advection-Diffusion-Reaction systems, called ADR-GNN.
Advection models feature transportation, while diffusion captures the local smoothing of features, and reaction represents the non-linear transformation between feature channels. We provide an analysis of the qualitative behavior of ADR-GNN, that shows the benefit of combining advection, diffusion, and reaction.
To demonstrate its efficacy, we evaluate ADR-GNN on real-world node classification and spatio-temporal datasets, and show that it improves or offers competitive performance compared to state-of-the-art networks.
Harnessing Manycore Processors with Distributed Memory for Accelerated Training of Sparse and Recurrent Models
Authors: Finkbeiner Jan , Gmeinder Thomas , Pupilli Mark , Titterton Alexander , Neftci Emre
Published: March 2024

Current AI training infrastructure is dominated by single instruction multiple data (SIMD) and systolic array architectures, such as Graphics Processing Units (GPUs) and Tensor Processing Units (TPUs), that excel at accelerating parallel workloads and dense vector matrix multiplications. Potentially more efficient neural network models utilizing sparsity and recurrence cannot leverage the full power of SIMD processor and are thus at a severe disadvantage compared to today's prominent parallel architectures like Transformers and CNNs, thereby hindering the path towards more sustainable AI.
To overcome this limitation, we explore sparse and recurrent model training on a massively parallel multiple instruction multiple data (MIMD) architecture with distributed local memory. We implement a training routine based on backpropagation though time (BPTT) for the brain-inspired class of Spiking Neural Networks (SNNs) that feature binary sparse activations. We observe a massive advantage in using sparse activation tensors with a MIMD processor, the Intelligence Processing Unit (IPU) compared to GPUs. On training workloads, our results demonstrate 5-10x throughput gains compared to A100 GPUs and up to 38x gains for higher levels of activation sparsity, without a significant slowdown in training convergence or reduction in final model performance. Furthermore, our results show highly promising trends for both single and multi IPU configurations as we scale up to larger model sizes.
Our work paves the way towards more efficient, non-standard models via AI training hardware beyond GPUs, and competitive large scale SNN models.
Learning Broadcast Protocols
Authors: Fisman Dana , Izsak Noa , Jacobs Swen
Published: March 2024

The problem of learning a computational model from examples has been receiving growing attention. For the particularly challenging problem of learning models of distributed systems, existing results are restricted to models with a fixed number of interacting processes. In this work we look for the first time (to the best of our knowledge) at the problem of learning a distributed system with an arbitrary number of processes, assuming only that there exists a cutoff, i.e., a number of processes that is sufficient to produce all observable behaviors. Specifically, we consider fine broadcast protocols, these are broadcast protocols (BPs) with a finite cutoff and no hidden states. We provide a learning algorithm that can infer a correct BP from a sample that is consistent with a fine BP, and a minimal equivalent BP if the sample is sufficiently complete. On the negative side we show that (a) characteristic sets of exponential size are unavoidable, (b) the consistency problem for fine BPs is NP hard, and (c) that fine BPs are not polynomially predictable.
FedCSL: A Scalable and Accurate Approach to Federated Causal Structure Learning
Authors: Guo Xianjie , Yu Kui , Liu Lin , Li Jiuyong
Published: March 2024

As an emerging research direction, federated causal structure learning (CSL) aims at learning causal relationships from decentralized data across multiple clients while preserving data privacy. Existing federated CSL algorithms suffer from scalability and accuracy issues, since they require computationally expensive CSL algorithms to be executed at each client. Furthermore, in real-world scenarios, the number of samples held by each client varies significantly, and existing methods still assign equal weights to the learned structural information from each client, which severely harms the learning accuracy of those methods. To address these two limitations, we propose FedCSL, a scalable and accurate method for federated CSL. Specifically, FedCSL consists of two novel strategies: (1) a federated local-to-global learning strategy that enables FedCSL to scale to high-dimensional data for tackling the scalability issue, and (2) a novel weighted aggregation strategy that does not rely on any complex encryption techniques while preserving data privacy for tackling the accuracy issue. Extensive experiments on benchmark datasets, high-dimensional synthetic datasets and a real-world dataset verify the efficacy of the proposed FedCSL method. The source code is available at https://github.com/Xianjie-Guo/FedCSL.
From Past to Future: Rethinking Eligibility Traces
Authors: Gupta Dhawal , Jordan Scott M. , Chaudhari Shreyas , Liu Bo , Thomas Philip S. , Castro da Silva Bruno
Published: March 2024

In this paper, we introduce a fresh perspective on the challenges of credit assignment and policy evaluation. First, we delve into the nuances of eligibility traces and explore instances where their updates may result in unexpected credit assignment to preceding states. From this investigation emerges the concept of a novel value function, which we refer to as the ????????????? ????? ????????. Unlike traditional state value functions, bidirectional value functions account for both future expected returns (rewards anticipated from the current state onward) and past expected returns (cumulative rewards from the episode's start to the present). We derive principled update equations to learn this value function and, through experimentation, demonstrate its efficacy in enhancing the process of policy evaluation. In particular, our results indicate that the proposed learning approach can, in certain challenging contexts, perform policy evaluation more rapidly than TD(λ)–a method that learns forward value functions, v^π, ????????. Overall, our findings present a new perspective on eligibility traces and potential advantages associated with the novel value function it inspires, especially for policy evaluation.
Domain-Aware Fine-Tuning: Enhancing Neural Network Adaptability
Authors: Ha Seokhyeon , Jeong Sunbeom , Lee Jungwoo
Published: March 2024

Fine-tuning pre-trained neural network models has become a widely adopted approach across various domains. However, it can lead to the distortion of pre-trained feature extractors that already possess strong generalization capabilities. Mitigating feature distortion during adaptation to new target domains is crucial. Recent studies have shown promising results in handling feature distortion by aligning the head layer on in-distribution datasets before performing fine-tuning. Nonetheless, a significant limitation arises from the treatment of batch normalization layers during fine-tuning, leading to suboptimal performance. In this paper, we propose Domain-Aware Fine-Tuning (DAFT), a novel approach that incorporates batch normalization conversion and the integration of linear probing and fine-tuning. Our batch normalization conversion method effectively mitigates feature distortion by reducing modifications to the neural network during fine-tuning. Additionally, we introduce the integration of linear probing and fine-tuning to optimize the head layer with gradual adaptation of the feature extractor. By leveraging batch normalization layers and integrating linear probing and fine-tuning, our DAFT significantly mitigates feature distortion and achieves improved model performance on both in-distribution and out-of-distribution datasets. Extensive experiments demonstrate that our method outperforms other baseline methods, demonstrating its effectiveness in not only improving performance but also mitigating feature distortion.
Learning Only When It Matters: Cost-Aware Long-Tailed Classification
Authors: He Yu-Cheng , Ding Yao-Xiang , Ye Han-Jia , Zhou Zhi-Hua
Published: March 2024

Most current long-tailed classification approaches assume the cost-agnostic scenario, where the training distribution of classes is long-tailed while the testing distribution of classes is balanced. Meanwhile, the misclassification costs of all instances are the same. On the other hand, in many real-world applications, it is more proper to assume that the training and testing distributions of classes are the same, while the misclassification cost of tail-class instances is varied. In this work, we model such a scenario as cost-aware long-tailed classification, in which the identification of high-cost tail instances and focusing learning on them thereafter is essential. In consequence, we propose the learning strategy of augmenting new instances based on adaptive region partition in the feature space. We conduct theoretical analysis to show that under the assumption
that the feature-space distance and the misclassification cost are correlated, the identification of high-cost tail instances can be realized by building region partitions with a low variance of risk within each region. The resulting AugARP approach could significantly outperform baseline approaches on both benchmark datasets and real-world product sales datasets.
Training-Free Quantum Architecture Search
Authors: He Zhimin , Deng Maijie , Zheng Shenggen , Li Lvzhou , Situ Haozhen
Published: March 2024

Variational quantum algorithm (VQA) derives advantages from its error resilience and high flexibility in quantum resource requirements, rendering it broadly applicable in the noisy intermediate-scale quantum era. As the performance of VQA highly relies on the structure of the parameterized quantum circuit, it is worthwhile to propose quantum architecture search (QAS) algorithms to automatically search for high-performance circuits. Nevertheless, existing QAS methods are time-consuming, requiring circuit training to assess circuit performance. This study pioneers training-free QAS by utilizing two training-free proxies to rank quantum circuits, in place of the expensive circuit training employed in conventional QAS. Taking into account the precision and computational overhead of the path-based and expressibility-based proxies, we devise a two-stage progressive training-free QAS (TF-QAS). Initially, directed acyclic graphs (DAGs) are employed for circuit representation, and a zero-cost proxy based on the number of paths in the DAG is designed to filter out a substantial portion of unpromising circuits. Subsequently, an expressibility-based proxy, finely reflecting circuit performance, is employed to identify high-performance circuits from the remaining candidates. These proxies evaluate circuit performance without circuit training, resulting in a remarkable reduction in computational cost compared to current training-based QAS methods. Simulations on three VQE tasks demonstrate that TF-QAS achieves a substantial enhancement of sampling efficiency ranging from 5 to 57 times compared to state-of-the-art QAS, while also being 6 to 17 times faster.
Imitate the Good and Avoid the Bad: An Incremental Approach to Safe Reinforcement Learning
Authors: Hoang Huy , Mai Tien , Varakantham Pradeep
Published: March 2024

A popular framework for enforcing safe actions in Reinforcement Learning (RL) is Constrained RL, where trajectory based constraints on expected cost (or other cost measures) are employed to enforce safety and more importantly these constraints are enforced while maximizing expected reward. Most recent approaches for solving Constrained RL convert the trajectory based cost constraint into a surrogate problem that can be solved using minor modifications to RL methods. A key drawback with such approaches is an over or underestimation of the cost constraint at each state. Therefore, we provide an approach that does not modify the trajectory based cost constraint and instead imitates "good" trajectories and avoids "bad" trajectories generated from incrementally improving policies. We employ an oracle that utilizes a reward threshold (which is varied with learning) and the overall cost constraint to label trajectories as "good" or "bad". A key advantage of our approach is that we are able to work from any starting policy or set of trajectories and improve on it. In an exhaustive set of experiments, we demonstrate that our approach is able to outperform top benchmark approaches for solving Constrained RL problems, with respect to expected cost, CVaR cost, or even unknown cost constraints.
Colored Noise in PPO: Improved Exploration and Performance through Correlated Action Sampling
Authors: Hollenstein Jakob , Martius Georg , Piater Justus
Published: March 2024

Proximal Policy Optimization (PPO), a popular on-policy deep reinforcement learning method, employs a stochastic policy for exploration. In this paper, we propose a colored noise-based stochastic policy variant of PPO. Previous research highlighted the importance of temporal correlation in action noise for effective exploration in off-policy reinforcement learning. Building on this, we investigate whether correlated noise can also enhance exploration in on-policy methods like PPO. We discovered that correlated noise for action selection improves learning performance and outperforms the currently popular uncorrelated white noise approach in on-policy methods. Unlike off-policy learning, where pink noise was found to be highly effective, we found that a colored noise, intermediate between white and pink, performed best for on-policy learning in PPO. We examined the impact of varying the amount of data collected for each update by modifying the number of parallel simulation environments for data collection and observed that with a larger number of parallel environments, more strongly correlated noise is beneficial. Due to the significant impact and ease of implementation, we recommend switching to correlated noise as the default noise source in PPO.
PA2D-MORL: Pareto Ascent Directional Decomposition Based Multi-Objective Reinforcement Learning
Authors: Hu Tianmeng , Luo Biao
Published: March 2024

Multi-objective reinforcement learning (MORL) provides an effective solution for decision-making problems involving conflicting objectives. However, achieving high-quality approximations to the Pareto policy set remains challenging, especially in complex tasks with continuous or high-dimensional state-action space. In this paper, we propose the Pareto Ascent Directional Decomposition based Multi-Objective Reinforcement Learning (PA2D-MORL) method, which constructs an efficient scheme for multi-objective problem decomposition and policy improvement, leading to a superior approximation of Pareto policy set. The proposed method leverages Pareto ascent direction to select the scalarization weights and computes the multi-objective policy gradient, which determines the policy optimization direction and ensures joint improvement on all objectives. Meanwhile, multiple policies are selectively optimized under an evolutionary framework to approximate the Pareto frontier from different directions. Additionally, a Pareto adaptive fine-tuning approach is applied to enhance the density and spread of the Pareto frontier approximation. Experiments on various multi-objective robot control tasks show that the proposed method clearly outperforms the current state-of-the-art algorithm in terms of both quality and stability of the outcomes.
SEC: More Accurate Clustering Algorithm via Structural Entropy
Authors: Huang Junyu , Feng Qilong , Wang Jiahui , Huang Ziyun , Xu Jinhui , Wang Jianxin
Published: March 2024

As one of the most popular machine learning tools in the field of unsupervised learning, clustering has been widely used in various practical applications. While numerous methods have been proposed for clustering, a commonly encountered issue is that the existing clustering methods rely heavily on local neighborhood information during the optimization process, which leads to suboptimal performance on real-world datasets. Besides, most existing clustering methods use Euclidean distances or densities to measure the similarity between data points. This could constrain the effectiveness of the algorithms for handling datasets with irregular patterns. Thus, a key challenge is how to effectively capture the global structural information in clustering instances to improve the clustering quality. In this paper, we propose a new clustering algorithm, called SEC. This algorithm uses the global structural information extracted from an encoding tree to guide the clustering optimization process. Based on the relation between data points in the instance, a sparse graph of the clustering instance can be constructed. By leveraging the sparse graph constructed, we propose an iterative encoding tree method, where hierarchical abstractions of the encoding tree are iteratively extracted as new clustering features to obtain better clustering results. To avoid the influence of easily misclustered data points located on the boundaries of the clustering partitions, which we call "fringe points", we propose an iterative pre-deletion and reassignment technique such that the algorithm can delete and reassign the "fringe points" to obtain more resilient and precise clustering results. Empirical experiments on both synthetic and real-world datasets demonstrate that our proposed algorithm outperforms state-of-the-art clustering methods and achieves better clustering performances. On average, the clustering accuracy (ACC) is increased by 1.7% and the normalized mutual information (NMI) by 7.9% compared with the current state-of-the-art (SOTA) algorithm on synthetic datasets. On real-world datasets, our method outperforms other clustering methods with an average increase of 12.3% in ACC and 5.2% in NMI, respectively.
Binding-Adaptive Diffusion Models for Structure-Based Drug Design
Authors: Huang Zhilin , Yang Ling , Zhang Zaixi , Zhou Xiangxin , Bao Yu , Zheng Xiawu , Yang Yuwei , Wang Yu , Yang Wenming
Published: March 2024

Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to capture the essential protein-ligand interactions exactly in 3D space for molecular generation. To address this problem, we propose a novel framework, namely Binding-Adaptive Diffusion Models (BindDM). In BindDM, we adaptively extract subcomplex, the essential part of binding sites responsible for protein-ligand interactions. Then the selected protein-ligand subcomplex is processed with SE(3)-equivariant neural networks, and transmitted back to each atom of the complex for augmenting the target-aware 3D molecule diffusion generation with binding interaction information. We iterate this hierarchical complex-subcomplex process with cross-hierarchy interaction node for adequately fusing global binding context between the complex and its corresponding subcomplex. Empirical studies on the CrossDocked2020 dataset show BindDM can generate molecules with more realistic 3D structures and higher binding affinities towards the protein targets, with up to -5.92 Avg. Vina Score, while maintaining proper molecular properties. Our code is available at https://github.com/YangLing0818/BindDM
GO-DICE: Goal-Conditioned Option-Aware Offline Imitation Learning via Stationary Distribution Correction Estimation
Authors: Jain Abhinav , Unhelkar Vaibhav
Published: March 2024

Offline imitation learning (IL) refers to learning expert behavior solely from demonstrations, without any additional interaction with the environment. Despite significant advances in offline IL, existing techniques find it challenging to learn policies for long-horizon tasks and require significant re-training when task specifications change. Towards addressing these limitations, we present GO-DICE an offline IL technique for goal-conditioned long-horizon sequential tasks. GO-DICE discerns a hierarchy of sub-tasks from demonstrations and uses these to learn separate policies for sub-task transitions and action execution, respectively; this hierarchical policy learning facilitates long-horizon reasoning.Inspired by the expansive DICE-family of techniques, policy learning at both the levels transpires within the space of stationary distributions. Further, both policies are learnt with goal conditioning to minimize need for retraining when task goals change. Experimental results substantiate that GO-DICE outperforms recent baselines, as evidenced by a marked improvement in the completion rate of increasingly challenging pick-and-place Mujoco robotic tasks. GO-DICE is also capable of leveraging imperfect demonstration and partial task segmentation when available, both of which boost task performance relative to learning from expert demonstrations alone.
Universal Weak Coreset
Authors: Jaiswal Ragesh , Kumar Amit
Published: March 2024

Coresets for k-means and k-median problems yield a small summary of the data, which preserves the clustering cost with respect to any set of k centers. Recently coresets have also been constructed for constrained k-means and k-median problems. However, the notion of coresets has the drawback that (i) they can only be applied in settings where the input points are allowed to have weights, and (ii) in general metric spaces, the size of the coresets can depend logarithmically on the number of points. The notion of weak coresets, which has less stringent requirements than coresets, has been studied in the context of classical k-means and k-median problems. A weak coreset is a pair (J,S) of subsets of points, where S acts as a summary of the point set and J as a set of potential centers. This pair satisfies the properties that (i) S is a good summary of the data as long as the k centers are chosen from J only, and (ii) there is a good choice of k centers in J with a cost close to the optimal cost. We develop this framework, which we call universal weak coresets, for constrained clustering settings. In conjunction with recent coreset constructions for constrained settings, our designs give greater data compression, are conceptually simpler, and apply to a wide range of constrained k-median and k-means problems.
Racing Control Variable Genetic Programming for Symbolic Regression
Authors: Jiang Nan , Xue Yexiang
Published: March 2024

Symbolic regression, as one of the most crucial tasks in AI for science, discovers governing equations from experimental data. Popular approaches based on genetic programming, Monte Carlo tree search, or deep reinforcement learning learn symbolic regression from a fixed dataset. These methods require massive datasets and long training time especially when learning complex equations involving many variables. Recently, Control Variable Genetic Programming (CVGP) has been introduced which accelerates the regression process by discovering equations from designed control variable experiments. However, the set of experiments is fixed a-priori in CVGP and we observe that sub-optimal selection of experiment schedules delay the discovery process significantly. To overcome this limitation, we propose Racing Control Variable Genetic Programming (Racing-CVGP), which carries out multiple experiment schedules simultaneously. A selection scheme similar to that used in selecting good symbolic equations in the genetic programming process is implemented to ensure that promising experiment schedules eventually win over the average ones. The unfavorable schedules are terminated early to save time for the promising ones. We evaluate Racing-CVGP on several synthetic and real-world datasets corresponding to true physics laws. We demonstrate that Racing-CVGP outperforms CVGP and a series of symbolic regressors which discover equations from fixed datasets.
FoX: Formation-Aware Exploration in Multi-Agent Reinforcement Learning
Authors: Jo Yonghyeon , Lee Sunwoo , Yeom Junghyuk , Han Seungyul
Published: March 2024

Recently, deep multi-agent reinforcement learning (MARL) has gained significant popularity due to its success in various cooperative multi-agent tasks. However, exploration still remains a challenging problem in MARL due to the partial observability of the agents and the exploration space that can grow exponentially as the number of agents increases. Firstly, in order to address the scalability issue of the exploration space, we define a formation-based equivalence relation on the exploration space and aim to reduce the search space by exploring only meaningful states in different formations. Then, we propose a novel formation-aware exploration (FoX) framework that encourages partially observable agents to visit the states in diverse formations by guiding them to be well aware of their current formation solely based on their own observations. Numerical results show that the proposed FoX framework significantly outperforms the state-of-the-art MARL algorithms on Google Research Football (GRF) and sparse Starcraft II multi-agent challenge (SMAC) tasks.
Recall-Oriented Continual Learning with Generative Adversarial Meta-Model
Authors: Kang Haneol , Choi Dong-Wan
Published: March 2024

The stability-plasticity dilemma is a major challenge in continual learning, as it involves balancing the conflicting objectives of maintaining performance on previous tasks while learning new tasks. In this paper, we propose the recalloriented continual learning framework to address this challenge. Inspired by the human brain’s ability to separate the mechanisms responsible for stability and plasticity, our framework consists of a two-level architecture where an inference network effectively acquires new knowledge and a generative network recalls past knowledge when necessary. In particular, to maximize the stability of past knowledge, we investigate the complexity of knowledge depending on different representations, and thereby introducing generative adversarial meta-model (GAMM) that incrementally learns task-specific parameters instead of input data samples of the task. Through our experiments, we show that our framework not only effectively learns new knowledge without any disruption but also achieves high stability of previous knowledge in both task-aware and task-agnostic learning scenarios. Our code is available at: https://github.com/bigdata-inha/recall-orientedcl-framework.
Shaping Up SHAP: Enhancing Stability through Layer-Wise Neighbor Selection
Authors: Kelodjou Gwladys , Rozé Laurence , Masson Véronique , Galárraga Luis , Gaudel Romaric , Tchuente Maurice , Termier Alexandre
Published: March 2024

Machine learning techniques, such as deep learning and ensemble methods, are widely used in various domains due to their ability to handle complex real-world tasks. However, their black-box nature has raised multiple concerns about the fairness, trustworthiness, and transparency of computer-assisted decision-making. This has led to the emergence of local post-hoc explainability methods, which offer explanations for individual decisions made by black-box algorithms. Among these methods, Kernel SHAP is widely used due to its model-agnostic nature and its well-founded theoretical framework. Despite these strengths, Kernel SHAP suffers from high instability: different executions of the method with the same inputs can lead to significantly different explanations, which diminishes the relevance of the explanations. The contribution of this paper is two-fold. On the one hand, we show that Kernel SHAP's instability is caused by its stochastic neighbor selection procedure, which we adapt to achieve full stability without compromising explanation fidelity. On the other hand, we show that by restricting the neighbors generation to perturbations of size 1 -- which we call the coalitions of Layer 1 -- we obtain a novel feature-attribution method that is fully stable, computationally efficient, and still meaningful.
Pantypes: Diverse Representatives for Self-Explainable Models
Authors: Kjærsgaard Rune , Boubekki Ahcène , Clemmensen Line
Published: March 2024

Prototypical self-explainable classifiers have emerged to meet the growing demand for interpretable AI systems. These classifiers are designed to incorporate high transparency in their decisions by basing inference on similarity with learned prototypical objects. While these models are designed with diversity in mind, the learned prototypes often do not sufficiently represent all aspects of the input distribution, particularly those in low density regions.
Such lack of sufficient data representation, known as representation bias, has been associated with various detrimental properties related to machine learning diversity and fairness. In light of this, we introduce pantypes, a new family of prototypical objects designed to capture the full diversity of the input distribution through a sparse set of objects. We show that pantypes can empower prototypical self-explainable models by occupying divergent regions of the latent space and thus fostering high diversity, interpretability and fairness.
Mixed-Effects Contextual Bandits
Authors: Lee Kyungbok , Paik Myunghee Cho , Oh Min-hwan , Kim Gi-Soo
Published: March 2024

We study a novel variant of a contextual bandit problem with multi-dimensional reward feedback formulated as a mixed-effects model, where the correlations between multiple feedback are induced by sharing stochastic coefficients called random effects. We propose a novel algorithm, Mixed-Effects Contextual UCB (ME-CUCB), achieving tildeO(d sqrt(mT)) regret bound after T rounds where d is the dimension of contexts and m is the dimension of outcomes, with either known or unknown covariance structure. This is a tighter regret bound than that of the naive canonical linear bandit algorithm ignoring the correlations among rewards. We prove a lower bound of Omega(d sqrt(mT)) matching the upper bound up to logarithmic factors. To our knowledge, this is the first work providing a regret analysis for mixed-effects models and algorithms involving weighted least-squares estimators. Our theoretical analysis faces a significant technical challenge in that the error terms do not constitute martingales since the weights depend on the rewards. We overcome this challenge by using covering numbers, of theoretical interest in its own right. We provide numerical experiments demonstrating the advantage of our proposed algorithm, supporting the theoretical claims.
Proxyformer: Nyström-Based Linear Transformer with Trainable Proxy Tokens
Authors: Lee Sangho , Lee Hayun , Shin Dongkun
Published: March 2024

Transformer-based models have demonstrated remarkable performance in various domains, including natural language processing, image processing and generative modeling. The most significant contributor to the successful performance of Transformer models is the self-attention mechanism, which allows for a comprehensive understanding of the interactions between tokens in the input sequence. However, there is a well-known scalability issue, the quadratic dependency (i.e. O(n^2)) of self-attention operations on the input sequence length n, making the handling of lengthy sequences challenging. To address this limitation, there has been a surge of research on efficient transformers, aiming to alleviate the quadratic dependency on the input sequence length. Among these, the Nyströmformer, which utilizes the Nyström method to decompose the attention matrix, achieves superior performance in both accuracy and throughput. However, its landmark selection exhibits redundancy, and the model incurs computational overhead when calculating the pseudo-inverse matrix. We propose a novel Nyström method-based transformer, called Proxyformer. Unlike the traditional approach of selecting landmarks from input tokens, the Proxyformer utilizes trainable neural memory, called proxy tokens, for landmarks. By integrating contrastive learning, input injection, and a specialized dropout for the decomposed matrix, Proxyformer achieves top-tier performance for long sequence tasks in the Long Range Arena benchmark.
Learning Spatially Collaged Fourier Bases for Implicit Neural Representation
Authors: Li Jason Chun Lok , Liu Chang , Huang Binxiao , Wong Ngai
Published: March 2024

Existing approaches to Implicit Neural Representation (INR) can be interpreted as a global scene representation via a linear combination of Fourier bases of different frequencies. However, such universal basis functions can limit the representation capability in local regions where a specific component is unnecessary, resulting in unpleasant artifacts. To this end, we introduce a learnable spatial mask that effectively dispatches distinct Fourier bases into respective regions. This translates into collaging Fourier patches, thus enabling an accurate representation of complex signals. Comprehensive experiments demonstrate the superior reconstruction quality of the proposed approach over existing baselines across various INR tasks, including image fitting, video representation, and 3D shape representation. Our method outperforms all other baselines, improving the image fitting PSNR by over 3dB and 3D reconstruction to 98.81 IoU and 0.0011 Chamfer Distance.
Curriculum-Enhanced Residual Soft An-Isotropic Normalization for Over-Smoothness in Deep GNNs
Authors: Li Jin , Zhang Qirong , Xu Shuling , Chen Xinlong , Guo Longkun , Fu Yang-Geng
Published: March 2024

Despite Graph neural networks' significant performance gain over many classic techniques in various graph-related downstream tasks, their successes are restricted in shallow models due to over-smoothness and the difficulties of optimizations among many other issues. In this paper, to alleviate the over-smoothing issue, we propose a soft graph normalization method to preserve the diversities of node embeddings and prevent indiscrimination due to possible over-closeness. Combined with residual connections, we analyze the reason why the method can effectively capture the knowledge in both input graph structures and node features even with deep networks. Additionally, inspired by Curriculum Learning that learns easy examples before the hard ones, we propose a novel label-smoothing-based learning framework to enhance the optimization of deep GNNs, which iteratively smooths labels in an auxiliary graph and constructs many gradual non-smooth tasks for extracting increasingly complex knowledge and gradually discriminating nodes from coarse to fine. The method arguably reduces the risk of overfitting and generalizes better results. Finally, extensive experiments are carried out to demonstrate the effectiveness and potential of the proposed model and learning framework through comparison with twelve existing baselines including the state-of-the-art methods on twelve real-world node classification benchmarks.