GenAI4ELab/papercli-papers huggingface dataset:
Unifying Predictions of Deterministic and Stochastic Physics in Mesh-reduced Space with Sequential Flow Generative Model
Authors: Luning Sun; Xu Han; Han Gao; Jian-Xun Wang; Liping Liu
Venue: NeurIPS 2023 (NeurIPS 2023 spotlight)

Abstract: Accurate prediction of dynamical systems in unstructured meshes has recently shown successes in scientific simulations. Many dynamical systems have a nonnegligible level of stochasticity introduced by various factors (e.g. chaoticity), so there is a need for a unified framework that captures both deterministic and stochastic components in the rollouts of these systems. Inspired by regeneration learning, we propose a new model that combines generative and sequential networks to model dynamical systems. Specifically, we use an autoencoder to learn compact representations of full-space physical variables in a low-dimensional space. We then integrate a transformer with a conditional normalizing flow model to model the temporal sequence of latent representations. We evaluate the new model in both deterministic and stochastic systems. The model outperforms several competitive baseline models and makes more accurate predictions of deterministic systems. Its own prediction error is also reflected in its uncertainty estimations. When predicting stochastic systems, the proposed model generates high-quality rollout samples. The mean and variance of these samples well match the statistics of samples computed from expensive numerical simulations.
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion
Authors: weitao Du; Jiujiu Chen; Xuecang Zhang; Zhi-Ming Ma; Shengchao Liu
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Recently, artificial intelligence for drug discovery has raised increasing interest in both machine learning and chemistry domains. The fundamental building block for drug discovery is molecule geometry and thus, the molecule's geometrical representation is the main bottleneck to better utilize machine learning techniques for drug discovery. In this work, we propose a pretraining method for molecule joint auto-encoding (MoleculeJAE). MoleculeJAE can learn both the 2D bond (topology) and 3D conformation (geometry) information, and a diffusion process model is applied to mimic the augmented trajectories of such two modalities, based on which, MoleculeJAE will learn the inherent chemical structure in a self-supervised manner. Thus, the pretrained geometrical representation in MoleculeJAE is expected to benefit downstream geometry-related tasks. Empirically, MoleculeJAE proves its effectiveness by reaching state-of-the-art performance on 15 out of 20 tasks by comparing it with 12 competitive baselines.
Paxion: Patching Action Knowledge in Video-Language Foundation Models
Authors: Zhenhailong Wang; Ansel Blume; Sha Li; Genglin Liu; Jaemin Cho; Zineng Tang; Mohit Bansal; Heng Ji
Venue: NeurIPS 2023 (NeurIPS 2023 spotlight)

Abstract: Action knowledge involves the understanding of textual, visual, and temporal aspects of actions. We introduce the **Action Dynamics Benchmark (ActionBench)** containing two carefully designed probing tasks: Action Antonym and Video Reversal, which targets multimodal alignment capabilities and temporal understanding skills of the model, respectively. Despite recent video-language models’ (VidLM) impressive performance on various benchmark tasks, our diagnostic tasks reveal their surprising deficiency (near-random performance) in action knowledge, suggesting that current models rely on object recognition abilities as a shortcut for action understanding. To remedy this, we propose a novel framework, **Paxion**, along with a new **Discriminative Video Dynamics Modeling (DVDM)** objective. The Paxion framework utilizes a **Knowledge Patcher** network to encode new action knowledge and a **Knowledge Fuser** component to integrate the Patcher into frozen VidLMs without compromising their existing capabilities. Due to limitations of the widely-used Video-Text Contrastive (VTC) loss for learning action knowledge, we introduce the DVDM objective to train the Knowledge Patcher. DVDM forces the model to encode the correlation between the action text and the correct ordering of video frames. Our extensive analyses show that Paxion and DVDM together effectively fill the gap in action knowledge understanding (~50% → 80%), while maintaining or improving performance on a wide spectrum of both object- and action-centric downstream tasks.
Parallel Submodular Function Minimization
Authors: Deeparnab Chakrabarty; Andrei Graur; Haotian Jiang; Aaron Sidford
Venue: NeurIPS 2023 (NeurIPS 2023 spotlight)

Abstract: We consider the parallel complexity of submodular function minimization (SFM). 
    We provide a pair of methods which obtain two new query versus depth trade-offs a submodular function defined on subsets of $n$ elements that has integer values between $-M$ and $M$. The first method has depth $2$ and query complexity $n^{O(M)}$ and the second method has depth $\widetilde{O}(n^{1/3} M^{2/3})$ and query complexity $O(\mathrm{poly}(n, M))$. Despite a line of work on improved parallel lower bounds for SFM, prior to our work the only known algorithms for parallel SFM either followed from more general methods for sequential SFM or highly-parallel minimization of convex $\ell_2$-Lipschitz functions. Interestingly, to obtain our second result we provide the first highly-parallel algorithm for minimizing $\ell_\infty$-Lipschitz function over the hypercube which obtains near-optimal depth for obtaining constant accuracy.
Joint Learning of Label and Environment Causal Independence for Graph Out-of-Distribution Generalization
Authors: Shurui Gui; Meng Liu; Xiner Li; Youzhi Luo; Shuiwang Ji
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We tackle the problem of graph out-of-distribution (OOD) generalization. Existing graph OOD algorithms either rely on restricted assumptions or fail to exploit environment information in training data. In this work, we propose to simultaneously incorporate label and environment causal independence (LECI) to fully make use of label and environment information, thereby addressing the challenges faced by prior methods on identifying causal and invariant subgraphs. We further develop an adversarial training strategy to jointly optimize these two properties for casual subgraph discovery with theoretical guarantees. Extensive experiments and analysis show that LECI significantly outperforms prior methods on both synthetic and real-world datasets, establishing LECI as a practical and effective solution for graph OOD generalization.
ConDaFormer: Disassembled Transformer with Local Structure Enhancement for 3D Point Cloud Understanding
Authors: Lunhao Duan; Shanshan Zhao; Nan Xue; Mingming Gong; Gui-Song Xia; Dacheng Tao
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Transformers have been recently explored for 3D point cloud understanding with impressive progress achieved. A large number of points, over 0.1 million, make the global self-attention infeasible for point cloud data. Thus, most methods propose to apply the transformer in a local region, e.g., spherical or cubic window. However, it still contains a large number of Query-Key pairs, which requires high computational costs. In addition, previous methods usually learn the query, key, and value using a linear projection without modeling the local 3D geometric structure. In this paper, we attempt to reduce the costs and model the local geometry prior by developing a new transformer block, named ConDaFormer. Technically, ConDaFormer disassembles the cubic window into three orthogonal 2D planes, leading to fewer points when modeling the attention in a similar range. The disassembling operation is beneficial to enlarging the range of attention without increasing the computational complexity, but ignores some contexts. To provide a remedy, we develop a local structure enhancement strategy that introduces a depth-wise convolution before and after the attention. This scheme can also capture the local geometric information. Taking advantage of these designs, ConDaFormer captures both long-range contextual information and local priors. The effectiveness is demonstrated by experimental results on several 3D point cloud understanding benchmarks. Our code will be available.
Minimax Optimal Rate for Parameter Estimation in Multivariate Deviated Models
Authors: Dat Do; Huy Nguyen; Khai Nguyen; Nhat Ho
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We study the maximum likelihood estimation (MLE) in the multivariate deviated model where the data are generated from the density function $(1-\lambda^{\ast})h_{0}(x)+\lambda^{\ast}f(x|\mu^{\ast}, \Sigma^{\ast})$ in which $h_{0}$ is a known function, $\lambda^{\ast} \in [0,1]$ and $(\mu^{\ast}, \Sigma^{\ast})$ are unknown parameters to estimate. The main challenges in deriving the convergence rate of the MLE mainly come from two issues: (1) The interaction between the function $h_{0}$ and the density function $f$; (2) The deviated proportion $\lambda^{\ast}$ can go to the extreme points of $[0,1]$ as the sample size tends to infinity. To address these challenges, we develop the \emph{distinguishability condition} to capture the linear independent relation between the function $h_{0}$ and the density function $f$. We then provide comprehensive convergence rates of the MLE via the vanishing rate of $\lambda^{\ast}$ to zero as well as the distinguishability of two functions $h_{0}$ and $f$.
Robust Multi-Agent Reinforcement Learning via Adversarial Regularization: Theoretical Foundation and Stable Algorithms
Authors: Alexander Bukharin; Yan Li; Yue Yu; Qingru Zhang; Zhehui Chen; Simiao Zuo; Chao Zhang; Songan Zhang; Tuo Zhao
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Multi-Agent Reinforcement Learning (MARL) has shown promising results across several domains. Despite this promise, MARL policies often lack robustness and are therefore sensitive to small changes in their environment. This presents a serious concern for the real world deployment of MARL algorithms, where the testing environment may slightly differ from the training environment. In this work we show that we can gain robustness by controlling a policy’s Lipschitz constant, and under mild conditions, establish the existence of a Lipschitz and close-to-optimal policy. Motivated by these insights, we propose a new robust MARL framework, ERNIE, that promotes the Lipschitz continuity of the policies with respect to the state observations and actions by adversarial regularization. The ERNIE framework provides robustness against noisy observations, changing transition dynamics, and malicious actions of agents. However, ERNIE’s adversarial regularization may introduce some training instability. To reduce this instability, we reformulate adversarial regularization as a Stackelberg game. We demonstrate the effectiveness of the proposed framework with extensive experiments in traffic light control and particle environments. In addition, we extend ERNIE to mean-field MARL with a formulation based on distributionally robust optimization that outperforms its non-robust counterpart and is of independent interest. Our code is available at https://github.com/abukharin3/ERNIE.
Mass-Producing Failures of Multimodal Systems with Language Models
Authors: Shengbang Tong; Erik Jones; Jacob Steinhardt
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Deployed multimodal models can fail in ways that evaluators did not anticipate. In order to find these failures before deployment, we introduce MultiMon, a system that automatically identifies systematic failures---generalizable, natural-language descriptions that describe categories of individual failures. To uncover systematic failures, MultiMon scrapes for examples of erroneous agreement: inputs that produce the same output, but should not. It then prompts a language model to identify common categories and describe them in natural language. 
We use MultiMon to find 14 systematic failures (e.g."ignores quantifiers'') of the CLIP text-encoder, each comprising hundreds of distinct inputs (e.g."a shelf with a few/many books''). Because CLIP is the backbone for most state-of-the-art multimodal models, these inputs produce failures in Midjourney 5.1, DALL-E, VideoFusion, and others. MultiMon can also steer towards failures relevant to specific use cases, such as self-driving cars. We see MultiMon as a step towards evaluation that autonomously explores the long-tail of potential system failures.
LayoutPrompter: Awaken the Design Ability of Large Language Models
Authors: Jiawei Lin; Jiaqi Guo; Shizhao Sun; Zijiang James Yang; Jian-Guang Lou; Dongmei Zhang
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Conditional graphic layout generation, which automatically maps user constraints to high-quality layouts, has attracted widespread attention today. Although recent works have achieved promising performance, the lack of versatility and data efficiency hinders their practical applications. In this work, we propose LayoutPrompter, which leverages large language models (LLMs) to address the above problems through in-context learning. LayoutPrompter is made up of three key components, namely input-output serialization, dynamic exemplar selection and layout ranking. Specifically, the input-output serialization component meticulously designs the input and output formats for each layout generation task. Dynamic exemplar selection is responsible for selecting the most helpful prompting exemplars for a given input. And a layout ranker is used to pick the highest quality layout from multiple outputs of LLMs. We conduct experiments on all existing layout generation tasks using four public datasets. Despite the simplicity of our approach, experimental results show that LayoutPrompter can compete with or even outperform state-of-the-art approaches on these tasks without any model training or fine-tuning. This demonstrates the effectiveness of this versatile and training-free approach. In addition, the ablation studies show that LayoutPrompter is significantly superior to the training-based baseline in a low-data regime, further indicating the data efficiency of LayoutPrompter. Our project is available at https://github.com/microsoft/LayoutGeneration/tree/main/LayoutPrompter.
Towards Evaluating Transfer-based Attacks Systematically, Practically, and Fairly
Authors: Qizhang Li; Yiwen Guo; Wangmeng Zuo; Hao Chen
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: The adversarial vulnerability of deep neural networks (DNNs) has drawn great attention due to the security risk of applying these models in real-world applications. Based on transferability of adversarial examples, an increasing number of transfer-based methods have been developed to fool black-box DNN models whose architecture and parameters are inaccessible. Although tremendous effort has been exerted, there still lacks a standardized benchmark that could be taken advantage of to compare these methods systematically, fairly, and practically. Our investigation shows that the evaluation of some methods needs to be more reasonable and more thorough to verify their effectiveness, to avoid, for example, unfair comparison and insufficient consideration of possible substitute/victim models. Therefore, we establish a transfer-based attack benchmark (TA-Bench) which implements 30+ methods. In this paper, we evaluate and compare them comprehensively on 10 popular substitute/victim models on ImageNet. New insights about the effectiveness of these methods are gained and guidelines for future evaluations are provided.
Brain-like Flexible Visual Inference by Harnessing Feedback Feedforward Alignment
Authors: Tahereh Toosi; Elias Issa
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: In natural vision, feedback connections support versatile visual inference capabilities such as making sense of the occluded or noisy bottom-up sensory information or mediating pure top-down processes such as imagination. However, the mechanisms by which the feedback pathway learns to give rise to these capabilities flexibly are not clear. We propose that top-down effects emerge through alignment between feedforward and feedback pathways, each optimizing its own objectives. To achieve this co-optimization, we introduce Feedback-Feedforward Alignment (FFA), a learning algorithm that leverages feedback and feedforward pathways as mutual credit assignment computational graphs, enabling alignment. In our study, we demonstrate the effectiveness of FFA in co-optimizing classification and reconstruction tasks on widely used MNIST and CIFAR10 datasets. Notably, the alignment mechanism in FFA endows feedback connections with emergent visual inference functions, including denoising, resolving occlusions, hallucination, and imagination. Moreover, FFA offers bio-plausibility compared to traditional backpropagation (BP) methods in implementation. By repurposing the computational graph of credit assignment into a goal-driven feedback pathway, FFA alleviates weight transport problems encountered in BP, enhancing the bio-plausibility of the learning algorithm. Our study presents FFA as a promising proof-of-concept for the mechanisms underlying how feedback connections in the visual cortex support flexible visual functions. This work also contributes to the broader field of visual inference underlying perceptual phenomena and has implications for developing more biologically inspired learning algorithms.
Policy Space Diversity for Non-Transitive Games
Authors: Jian Yao; Weiming Liu; Haobo Fu; Yaodong Yang; Stephen Marcus McAleer; QIANG FU; Yang Wei
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Policy-Space Response Oracles (PSRO) is an influential algorithm framework for approximating a Nash Equilibrium (NE) in multi-agent non-transitive games. Many previous studies have been trying to promote policy diversity in PSRO. A major weakness with existing diversity metrics is that a more diverse (according to their diversity metrics) population does not necessarily mean (as we proved in the paper) a better approximation to a NE. To alleviate this problem, we propose a new diversity metric, the improvement of which guarantees a better approximation to a NE. Meanwhile, we develop a practical and well-justified method to optimize our diversity metric using only state-action samples. By incorporating our diversity regularization into the best response solving of PSRO, we obtain a new PSRO variant, \textit{Policy Space Diversity} PSRO (PSD-PSRO). We present the convergence property of PSD-PSRO. Empirically, extensive experiments on single-state games, Leduc, and Goofspiel demonstrate that PSD-PSRO is more effective in producing significantly less exploitable policies than state-of-the-art PSRO variants.
Brain Diffusion for Visual Exploration: Cortical Discovery using Large Scale Generative Models
Authors: Andrew Luo; Margaret Marie Henderson; Leila Wehbe; Michael J. Tarr
Venue: NeurIPS 2023 (NeurIPS 2023 oral)

Abstract: A long standing goal in neuroscience has been to elucidate the functional organization of the brain. Within higher visual cortex, functional accounts have remained relatively coarse, focusing on regions of interest (ROIs) and taking the form of selectivity for broad categories such as faces, places, bodies, food, or words. Because the identification of such ROIs has typically relied on manually assembled stimulus sets consisting of isolated objects in non-ecological contexts, exploring functional organization without robust a priori hypotheses has been challenging. To overcome these limitations, we introduce a data-driven approach in which we synthesize images predicted to activate a given brain region using paired natural images and fMRI recordings, bypassing the need for category-specific stimuli. Our approach -- Brain Diffusion for Visual Exploration ("BrainDiVE") -- builds on recent generative methods by combining large-scale diffusion models with brain-guided image synthesis. Validating our method, we demonstrate the ability to synthesize preferred images with appropriate semantic specificity for well-characterized category-selective ROIs. We then show that BrainDiVE can characterize differences between ROIs selective for the same high-level category. Finally we identify novel functional subdivisions within these ROIs, validated with behavioral data. These  results advance our understanding of the fine-grained functional organization of human visual cortex, and provide well-specified constraints for further examination of cortical organization using hypothesis-driven methods.
A Randomized Approach to Tight Privacy Accounting
Authors: Jiachen T. Wang; Saeed Mahloujifar; Tong Wu; Ruoxi Jia; Prateek Mittal
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Bounding privacy leakage over compositions, i.e., privacy accounting, is a key challenge in differential privacy (DP). However, the privacy parameter ($\varepsilon$ or $\delta$) is often easy to estimate but hard to bound. In this paper, we propose a new differential privacy paradigm called estimate-verify-release (EVR), which tackles the challenges of providing a strict upper bound for the privacy parameter in DP compositions by converting an *estimate* of privacy parameter into a formal guarantee. The EVR paradigm first verifies whether the mechanism meets the *estimated* privacy guarantee, and then releases the query output based on the verification result. The core component of the EVR is privacy verification. We develop a randomized privacy verifier using Monte Carlo (MC) technique. Furthermore, we propose an MC-based DP accountant that outperforms existing DP accounting techniques in terms of accuracy and efficiency. MC-based DP verifier and accountant is applicable to an important and commonly used class of DP algorithms, including the famous DP-SGD. An empirical evaluation shows the proposed EVR paradigm improves the utility-privacy tradeoff for privacy-preserving machine learning.
The Benefits of Being Distributional: Small-Loss Bounds for Reinforcement Learning
Authors: Kaiwen Wang; Kevin Zhou; Runzhe Wu; Nathan Kallus; Wen Sun
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: While distributional reinforcement learning (DistRL) has been empirically effective, the question of when and why it is better than vanilla, non-distributional RL has remained unanswered.
This paper explains the benefits of DistRL through the lens of small-loss bounds, which are instance-dependent bounds that scale with optimal achievable cost.
Particularly, our bounds converge much faster than those from non-distributional approaches if the optimal cost is small.
As warmup, we propose a distributional contextual bandit (DistCB) algorithm, which we show enjoys small-loss regret bounds and empirically outperforms the state-of-the-art on three real-world tasks.
In online RL, we propose a DistRL algorithm that constructs confidence sets using maximum likelihood estimation. We prove that our algorithm enjoys novel small-loss PAC bounds in low-rank MDPs.
As part of our analysis, we introduce the $\ell_1$ distributional eluder dimension which may be of independent interest. 
Then, in offline RL, we show that pessimistic DistRL enjoys small-loss PAC bounds that are novel to the offline setting and are more robust to bad single-policy coverage.