GenAI4ELab/papercli-papers huggingface dataset:
Structure-based drug design by denoising voxel grids
Authors: Pedro O. Pinheiro; Arian Rokkum Jamasb; Omar Mahmood; Vishnu Sresht; Saeed Saremi
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We presents VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverages a 3D voxel-denoising network for learning and generation. We extend the neural empirical Bayes formalism (Saremi & Hyvärinen, 2019) to the conditional setting and generate structure-conditioned molecules with a two-step procedure: (i) sample noisy molecules from the Gaussian-smoothed conditional distribution with underdamped Langevin MCMC using the learned score function and (ii) estimate clean molecules from the noisy samples with single-step denoising. Compared to the current state of the art, our model is simpler to train, significantly faster to sample from, and achieves better results on extensive in silico benchmarks—the generated molecules are more diverse, exhibit fewer steric clashes, and bind with higher affinity to protein pockets.
Controlling Behavioral Diversity in Multi-Agent Reinforcement Learning
Authors: Matteo Bettini; Ryan Kortvelesy; Amanda Prorok
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The study of behavioral diversity in Multi-Agent Reinforcement Learning (MARL) is a nascent yet promising field. In this context, the present work deals with the question of how to control the diversity of a multi-agent system. With no existing approaches to control diversity to a set value, current solutions focus on blindly promoting it via intrinsic rewards or additional loss functions, effectively changing the learning objective and lacking a principled measure for it. To address this, we introduce Diversity Control (DiCo), a method able to control diversity to an exact value of a given metric by representing policies as the sum of a parameter-shared component and dynamically scaled per-agent components. By applying constraints directly to the policy architecture, DiCo leaves the learning objective unchanged, enabling its applicability to any actor-critic MARL algorithm. We theoretically prove that DiCo achieves the desired diversity, and we provide several experiments, both in cooperative and competitive tasks, that show how DiCo can be employed as a novel paradigm to increase performance and sample efficiency in MARL. Multimedia results are available on the paper's website: https://sites.google.com/view/dico-marl
Projection-Free Online Convex Optimization with Time-Varying Constraints
Authors: Dan Garber; Ben Kretzu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We consider the setting of online convex optimization with adversarial time-varying constraints in which actions must be feasible w.r.t. a fixed constraint set, and are also required on average to approximately satisfy additional time-varying constraints. Motivated by scenarios in which the fixed feasible set (hard constraint) is difficult to project on, we consider projection-free algorithms that access this set only through a linear optimization oracle (LOO). We present an algorithm that, on a sequence of length $T$ and using overall $T$ calls to the LOO, guarantees $\tilde{O}(T^{3/4})$ regret w.r.t. the losses and $O(T^{7/8})$ constraints violation (ignoring all quantities except for $T$). In particular, these bounds hold w.r.t. any interval of the sequence. This algorithm however also requires access to an oracle for minimizing a strongly convex nonsmooth function over a Euclidean ball. We present a more efficient algorithm that does not require the latter optimization oracle but only first-order access to the time-varying constraints, and achieves similar bounds w.r.t. the entire sequence. We extend the latter to the setting of bandit feedback and obtain similar bounds (as a function of $T$) in expectation.
ALERT-Transformer: Bridging Asynchronous and Synchronous Machine Learning for Real-Time Event-based Spatio-Temporal Data
Authors: Carmen Martin Turrero; Maxence Bouvier; Manuel Breitenstein; Pietro Zanuttigh; Vincent Parret
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We seek to enable classic processing of continuous ultra-sparse spatiotemporal data generated by event-based sensors with dense machine learning models. We propose a novel hybrid pipeline composed of asynchronous sensing and synchronous processing that combines several ideas: (1) an embedding based on PointNet models -- the ALERT module -- that can continuously integrate new and dismiss old events thanks to a leakage mechanism, (2) a flexible readout of the embedded data that allows to feed any downstream model with always up-to-date features at any sampling rate, (3) exploiting the input sparsity in a patch-based approach inspired by Vision Transformer to optimize the efficiency of the method. These embeddings are then processed by a transformer model trained for object and gesture recognition. Using this approach, we achieve performances at the state-of-the-art with a lower latency than competitors. We also demonstrate that our asynchronous model can operate at any desired sampling rate.
Moreau Envelope for Nonconvex Bi-Level Optimization: A Single-Loop and Hessian-Free Solution Strategy
Authors: Risheng Liu; Zhu Liu; Wei Yao; Shangzhi Zeng; Jin Zhang
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: This work focuses on addressing two major challenges in the context of large-scale nonconvex Bi-Level Optimization (BLO) problems, which are increasingly applied in machine learning due to their ability to model nested structures. These challenges involve ensuring computational efficiency and providing theoretical guarantees. While recent advances in scalable BLO algorithms have primarily relied on lower-level convexity simplification, our work specifically tackles large-scale BLO problems involving nonconvexity in both the upper and lower levels. We simultaneously address computational and theoretical challenges by introducing an innovative single-loop gradient-based algorithm, utilizing the Moreau envelope-based reformulation, and providing non-asymptotic convergence analysis for general nonconvex BLO problems. Notably, our algorithm relies solely on first-order gradient information, enhancing its practicality and efficiency, especially for large-scale BLO learning tasks. We validate our approach's effectiveness through experiments on various synthetic problems, two typical hyper-parameter learning tasks, and a real-world neural architecture search application, collectively demonstrating its superior performance.
On the Effectiveness of Supervision in Asymmetric Non-Contrastive Learning
Authors: Jeongheon Oh; Kibok Lee
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Supervised contrastive representation learning has been shown to be effective in various transfer learning scenarios. However, while asymmetric non-contrastive learning (ANCL) often outperforms its contrastive learning counterpart in self-supervised representation learning, the extension of ANCL to supervised scenarios is less explored. To bridge the gap, we study ANCL for supervised representation learning, coined SupSiam and SupBYOL, leveraging labels in ANCL to achieve better representations. The proposed supervised ANCL framework improves representation learning while avoiding collapse. Our analysis reveals that providing supervision to ANCL reduces intra-class variance, and the contribution of supervision should be adjusted to achieve the best performance. Experiments demonstrate the superiority of supervised ANCL across various datasets and tasks. The code is available at: https://github.com/JH-Oh-23/Sup-ANCL.
Graph Neural PDE Solvers with Conservation and Similarity-Equivariance
Authors: Masanobu Horie; NAOTO MITSUME
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Utilizing machine learning to address partial differential equations (PDEs) presents significant challenges due to the diversity of spatial domains and their corresponding state configurations, which complicates the task of encompassing all potential scenarios through data-driven methodologies alone. Moreover, there are legitimate concerns regarding the generalization and reliability of such approaches, as they often overlook inherent physical constraints. In response to these challenges, this study introduces a novel machine-learning architecture that is highly generalizable and adheres to conservation laws and physical symmetries, thereby ensuring greater reliability. The foundation of this architecture is graph neural networks (GNNs), which are adept at accommodating a variety of shapes and forms. Additionally, we explore the parallels between GNNs and traditional numerical solvers, facilitating a seamless integration of conservative principles and symmetries into machine learning models. Our findings from experiments demonstrate that the model's inclusion of physical laws significantly enhances its generalizability, i.e., no significant accuracy degradation for unseen spatial domains while other models degrade. The code is available at https://github.com/yellowshippo/fluxgnn-icml2024.
A Linear Time and Space Local Point Cloud Geometry Encoder via Vectorized Kernel Mixture (VecKM)
Authors: Dehao Yuan; Cornelia Fermuller; Tahseen Rabbani; Furong Huang; Yiannis Aloimonos
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We propose VecKM, a local point cloud geometry encoder that is descriptive and efficient to compute. VecKM leverages a unique approach by vectorizing a kernel mixture to represent the local point cloud. Such representation's descriptiveness is supported by two theorems that validate its ability to reconstruct and preserve the similarity of the local shape. Unlike existing encoders downsampling the local point cloud, VecKM constructs the local geometry encoding using all neighboring points, producing a more descriptive encoding. Moreover, VecKM is efficient to compute and scalable to large point cloud inputs: VecKM reduces the memory cost from $(n^2+nKd)$ to $(nd+np)$; and reduces the major runtime cost from computing $nK$ MLPs to $n$ MLPs, where $n$ is the size of the point cloud, $K$ is the neighborhood size, $d$ is the encoding dimension, and $p$ is a marginal factor. The efficiency is due to VecKM's unique factorizable property that eliminates the need of explicitly grouping points into neighbors. In the normal estimation task, VecKM demonstrates not only 100x faster inference speed but also highest accuracy and strongest robustness. In classification and segmentation tasks, integrating VecKM as a preprocessing module achieves consistently better performance than the PointNet, PointNet++, and point transformer baselines, and runs consistently faster by up to 10 times.
Non-parametric Online Change Point Detection on Riemannian Manifolds
Authors: Xiuheng Wang; Ricardo Augusto Borsoi; Cédric Richard
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Non-parametric detection of change points in streaming time series data that belong to Euclidean spaces has been extensively studied in the literature. Nevertheless, when the data belongs to a Riemannian manifold, existing approaches are no longer applicable as they fail to account for the structure and geometry of the manifold. In this paper, we introduce a non-parametric algorithm for online change point detection in manifold-valued data streams. This algorithm monitors the generalized Karcher mean of the data, computed using stochastic Riemannian optimization. We provide theoretical bounds on the detection and false alarm rate performances of the algorithm, using a new result on the non-asymptotic convergence of the stochastic Riemannian gradient descent. We apply our algorithm to two different Riemannian manifolds. Experimental results with both synthetic and real data illustrate the performance of the proposed method.
NeuralIndicator: Implicit Surface Reconstruction from Neural Indicator Priors
Authors: Shi-Sheng Huang; Guo Chen; CHEN LI HENG; Hua Huang
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The neural implicit surface reconstruction from unorganized points is still challenging, especially when the point clouds are incomplete and/or noisy with complex topology structure. Unlike previous approaches performing neural implicit surface learning relying on local shape priors, this paper proposes to utilize global shape priors to regularize the neural implicit function learning for more reliable surface reconstruction. To this end, we first introduce a differentiable module to generate a smooth indicator function, which globally encodes both the indicative prior and local SDFs of the entire input point cloud. Benefit from this, we propose a new framework, called NeuralIndicator, to jointly learn both the smooth indicator function and neural implicit function simultaneously, using the global shape prior encoded by smooth indicator function to effectively regularize the neural implicit function learning, towards reliable and high-fidelity surface reconstruction from unorganized points without any normal information. Extensive evaluations on synthetic and real-scan datasets show that our approach consistently outperforms previous approaches, especially when point clouds are incomplete and/or noisy with complex topology structure.
Bridging Environments and Language with Rendering Functions and Vision-Language Models
Authors: Theo Cachet; Christopher R Dance; Olivier Sigaud
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Vision-language models (VLMs) have tremendous potential for *grounding* language, and thus enabling *language-conditioned agents (LCAs)* to perform diverse tasks specified with text. This has motivated the study of LCAs based on reinforcement learning (RL) with rewards given by rendering images of an environment and evaluating those images with VLMs. If single-task RL is employed, such approaches are limited by the cost and time required to train a policy for each new task. Multi-task RL (MTRL) is a natural alternative, but requires a carefully designed corpus of training tasks and does not always generalize reliably to new tasks. Therefore, this paper introduces a novel decomposition of the problem of building an LCA: first find an *environment configuration* that has a high VLM score for text describing a task; then use a (pretrained) goal-conditioned policy to reach that configuration. We also explore several enhancements to the speed and quality of VLM-based LCAs, notably, the use of distilled models, and the evaluation of configurations from multiple viewpoints to resolve the ambiguities inherent in a single 2D view. We demonstrate our approach on the Humanoid environment, showing that it results in LCAs that outperform MTRL baselines in zero-shot generalization, without requiring any textual task descriptions or other forms of environment-specific annotation during training.
SyCoCa: Symmetrizing Contrastive Captioners with Attentive Masking for Multimodal Alignment
Authors: Ziping Ma; Furong Xu; Jian liu; Ming Yang; Qingpei Guo
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Multimodal alignment between language and vision is the fundamental topic in current vision-language model research. Contrastive Captioners (CoCa), as a representative method, integrates Contrastive Language-Image Pretraining (CLIP) and Image Caption (IC) into a unified framework, resulting in impressive results. CLIP imposes a bidirectional constraints on global representations of entire images and sentences. Although IC conducts an unidirectional image-to-text generation on local representation, it lacks any constraint on local text-to-image reconstruction, which limits the ability to understand images at a fine-grained level when aligned with texts. To achieve multimodal alignment from both global and local perspectives, this paper proposes Symmetrizing Contrastive Captioners (SyCoCa), which introduces bidirectional interactions on images and texts across the global and local representation levels. Specifically, we expand a Text-Guided Masked Image Modeling (TG-MIM) head based on ITC and IC heads. The improved SyCoCa further leverages textual cues to reconstruct contextual images and visual cues to predict textual contents. When implementing bidirectional local interactions, the local contents of images tend to be cluttered or unrelated to their textual descriptions. Thus, we employ an attentive masking strategy to select effective image patches for interaction. Extensive experiments on five vision-language tasks, including image-text retrieval, image-captioning, visual question answering, and zero-shot/finetuned image classification, validate the effectiveness of our proposed method.
Density Ratio Estimation with Doubly Strong Robustness
Authors: Ryosuke Nagumo; Hironori Fujisawa
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We develop two density ratio estimation (DRE) methods with robustness to outliers. These are based on the divergence with a weight function to weaken the adverse effects of outliers. One is based on the Unnormalized Kullback-Leibler divergence, called Weighted DRE, and its optimization is a convex problem. The other is based on the γ-divergence, called γ-DRE, which improves a normalizing term problem of Weighted DRE. Its optimization is a DC (Difference of Convex functions) problem and needs more computation than a convex problem. These methods have doubly strong robustness, which means robustness to the heavy contamination of both the reference and target distributions. Numerical experiments show that our proposals are more robust than the previous methods.
Langevin Policy for Safe Reinforcement Learning
Authors: Fenghao Lei; Long Yang; Shiting Wen; Zhixiong Huang; Zhiwang Zhang; Chaoyi Pang
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Optimization and sampling based algorithms are two branches of methods in machine learning, while existing safe reinforcement learning (RL) algorithms are mainly based on optimization, it is still unclear whether sampling based methods can lead to desirable performance with safe policy. This paper formulates the Langevin policy for safe RL, and proposes Langevin Actor-Critic (LAC) to accelerate the process of policy inference. Concretely, instead of parametric policy, the proposed Langevin policy provides a stochastic process that directly infers actions, which is the numerical solver to the Langevin dynamic of actions on the continuous time. Furthermore, to make Langevin policy practical on RL tasks, the proposed LAC accumulates the transitions induced by Langevin policy and reproduces them with a generator. Finally, extensive empirical results show the effectiveness and superiority of LAC on the MuJoCo-based and Safety Gym tasks.
BayOTIDE: Bayesian Online Multivariate Time Series Imputation with Functional Decomposition
Authors: Shikai Fang; Qingsong Wen; Yingtao Luo; Shandian Zhe; Liang Sun
Venue: ICML 2024 (ICML 2024 Spotlight)

Abstract: In real-world scenarios such as traffic and energy management, we frequently encounter large volumes of time-series data characterized by missing values, noise, and irregular sampling patterns. While numerous imputation methods have been proposed, the majority tend to operate within a local horizon, which involves dividing long sequences into batches of fixed-length segments for model training. This local horizon often leads to the overlooking of global trends and periodic patterns. More importantly, most methods assume the observations are sampled at regular timestamps, and fail to handle complex irregular sampled time series in various applications. Additionally, most existing methods are learned in an offline manner. Thus, it is not suitable for applications with rapidly arriving streaming data. To address these challenges, we propose BayOTIDE: Bayesian Online Multivariate Time series Imputation with functional decomposition. Our method conceptualizes multivariate time series as the weighted combination of groups of low-rank temporal factors with different patterns. We employ a suite of Gaussian Processes (GPs),each with a unique kernel, as functional priors to model these factors. For computational efficiency, we further convert the GPs into a state-space prior by constructing an equivalent stochastic differential equation (SDE), and developing a scalable algorithm for online inference. The proposed method can not only handle imputation over arbitrary timestamps, but also offer uncertainty quantification and interpretability for the downstream application. We evaluate our method on both synthetic and real-world datasets. We release the code at https://github.com/xuangu-fang/BayOTIDE.
Multi-Source Conformal Inference Under Distribution Shift
Authors: Yi Liu; Alexander Levis; Sharon-Lise Normand; Larry Han
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Recent years have experienced increasing utilization of complex machine learning models across multiple sources of data to inform more generalizable decision-making. However, distribution shifts across data sources and privacy concerns related to sharing individual-level data, coupled with a lack of uncertainty quantification from machine learning predictions, make it challenging to achieve valid inferences in multi-source environments. In this paper, we consider the problem of obtaining distribution-free prediction intervals for a target population, leveraging multiple potentially biased data sources. We derive the efficient influence functions for the quantiles of unobserved outcomes in the target and source populations, and show that one can incorporate machine learning prediction algorithms in the estimation of nuisance functions while still achieving parametric rates of convergence to nominal coverage probabilities. Moreover, when conditional outcome invariance is violated, we propose a data-adaptive strategy to upweight informative data sources for efficiency gain and downweight non-informative data sources for bias reduction. We highlight the robustness and efficiency of our proposals for a variety of conformal scores and data-generating mechanisms via extensive synthetic experiments. Hospital length of stay prediction intervals for pediatric patients undergoing a high-risk cardiac surgical procedure between 2016-2022 in the U.S. illustrate the utility of our methodology.
Safe and Robust Subgame Exploitation in Imperfect Information Games
Authors: Zhenxing Ge; Zheng Xu; Tianyu Ding; Linjian Meng; Bo An; Wenbin Li; Yang Gao
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Opponent exploitation is an important task for players to exploit the weaknesses of others in games. Existing approaches mainly focus on balancing between exploitation and exploitability but are often vulnerable to modeling errors and deceptive adversaries. To address this problem, our paper offers a novel perspective on the safety of opponent exploitation, named Adaptation Safety. This concept leverages the insight that strategies, even those not explicitly aimed at opponent exploitation, may inherently be exploitable due to computational complexities, rendering traditional safety overly rigorous. In contrast, adaptation safety requires that the strategy should not be more exploitable than it would be in scenarios where opponent exploitation is not considered. Building on such adaptation safety, we further propose an Opponent eXploitation Search (OX-Search) framework by incorporating real-time search techniques for efficient online opponent exploitation. Moreover, we provide theoretical analyses to show the adaptation safety and robust exploitation of OX-Search, even with inaccurate opponent models. Empirical evaluations in popular poker games demonstrate OX-Search's superiority in both exploitability and exploitation compared to previous methods.