GenAI4ELab/papercli-papers huggingface dataset:
(Almost) Provable Error Bounds Under Distribution Shift via Disagreement Discrepancy
Authors: Elan Rosenfeld; Saurabh Garg
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We derive a new, (almost) guaranteed upper bound on the error of deep neural networks under distribution shift using unlabeled test data. Prior methods are either vacuous in practice or accurate on average but heavily underestimate error for a sizeable fraction of shifts. In particular, the latter only give guarantees based on complex continuous measures such as test calibration, which cannot be identified without labels, and are therefore unreliable. Instead, our bound requires a simple, intuitive condition which is well justified by prior empirical works and holds in practice effectively 100\% of the time. The bound is inspired by $\mathcal{H}\Delta\mathcal{H}$-divergence but is easier to evaluate and substantially tighter, consistently providing non-vacuous test error upper bounds. Estimating the bound requires optimizing one multiclass classifier to disagree with another, for which some prior works have used sub-optimal proxy losses; we devise a "disagreement loss" which is theoretically justified and performs better in practice. We expect this loss can serve as a drop-in replacement for future methods which require maximizing multiclass disagreement. Across a wide range of natural and synthetic distribution shift benchmarks, our method gives valid error bounds while achieving average accuracy comparable to—though not better than—competitive estimation baselines.
Automatic Grouping for Efficient Cooperative Multi-Agent Reinforcement Learning
Authors: Yifan Zang; Jinmin He; Kai Li; Haobo Fu; QIANG FU; Junliang Xing; Jian Cheng
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Grouping is ubiquitous in natural systems and is essential for promoting efficiency in team coordination. This paper proposes a novel formulation of Group-oriented Multi-Agent Reinforcement Learning (GoMARL), which learns automatic grouping without domain knowledge for efficient cooperation. In contrast to existing approaches that attempt to directly learn the complex relationship between the joint action-values and individual utilities, we empower subgroups as a bridge to model the connection between small sets of agents and encourage cooperation among them, thereby improving the learning efficiency of the whole team. In particular, we factorize the joint action-values as a combination of group-wise values, which guide agents to improve their policies in a fine-grained fashion. We present an automatic grouping mechanism to generate dynamic groups and group action-values. We further introduce a hierarchical control for policy learning that drives the agents in the same group to specialize in similar policies and possess diverse strategies for various groups. Experiments on the StarCraft II micromanagement tasks and Google Research Football scenarios verify our method's effectiveness. Extensive component studies show how grouping works and enhances performance.
How does GPT-2 compute greater-than?: Interpreting mathematical abilities in a pre-trained language model
Authors: Michael Hanna; Ollie Liu; Alexandre Variengien
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Pre-trained language models can be surprisingly adept at tasks they were not explicitly trained on, but how they implement these capabilities is poorly understood. In this paper, we investigate the basic mathematical abilities often acquired by pre-trained language models. Concretely, we use mechanistic interpretability techniques to explain the (limited) mathematical abilities of GPT-2 small. As a case study, we examine its ability to take in sentences such as "The war lasted from the year 1732 to the year 17", and predict valid two-digit end years (years > 32). We first identify a circuit, a small subset of GPT-2 small's computational graph that computes this task's output. Then, we explain the role of each circuit component, showing that GPT-2 small's final multi-layer perceptrons boost the probability of end years greater than the start year. Finally, we find related tasks that activate our circuit. Our results suggest that GPT-2 small computes greater-than using a complex but general mechanism that activates across diverse contexts.
Trans-Dimensional Generative Modeling via Jump Diffusion Models
Authors: Andrew Campbell; William Harvey; Christian Dietrich Weilbach; Valentin De Bortoli; Tom Rainforth; Arnaud Doucet
Venue: NeurIPS 2023 (NeurIPS 2023 spotlight)

Abstract: We propose a new class of generative model that naturally handles data of varying dimensionality by jointly modeling the state and dimension of each datapoint. The generative process is formulated as a jump diffusion process that makes jumps between different dimensional spaces. We first define a dimension destroying forward noising process, before deriving the dimension creating time-reversed generative process along with a novel evidence lower bound training objective for learning to approximate it.
Simulating our learned approximation to the time-reversed generative process then provides an effective way of sampling data of varying dimensionality by jointly generating state values and dimensions. 
We demonstrate our approach on molecular and video datasets of varying dimensionality, reporting better compatibility with test-time diffusion guidance imputation tasks and improved interpolation capabilities versus fixed dimensional models that generate state values and dimensions separately.
Pre-training Contextualized World Models with In-the-wild Videos for Reinforcement Learning
Authors: Jialong Wu; Haoyu Ma; Chaoyi Deng; Mingsheng Long
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Unsupervised pre-training methods utilizing large and diverse datasets have achieved tremendous success across a range of domains. Recent work has investigated such unsupervised pre-training methods for model-based reinforcement learning (MBRL) but is limited to domain-specific or simulated data. In this paper, we study the problem of pre-training world models with abundant in-the-wild videos for efficient learning of downstream visual control tasks. However, in-the-wild videos are complicated with various contextual factors, such as intricate backgrounds and textured appearance, which precludes a world model from extracting shared world knowledge to generalize better. To tackle this issue, we introduce Contextualized World Models (ContextWM) that explicitly separate context and dynamics modeling to overcome the complexity and diversity of in-the-wild videos and facilitate knowledge transfer between distinct scenes. Specifically, a contextualized extension of the latent dynamics model is elaborately realized by incorporating a context encoder to retain contextual information and empower the image decoder, which encourages the latent dynamics model to concentrate on essential temporal variations. Our experiments show that in-the-wild video pre-training equipped with ContextWM can significantly improve the sample efficiency of MBRL in various domains, including robotic manipulation, locomotion, and autonomous driving. Code is available at this repository: https://github.com/thuml/ContextWM.
Learning in the Presence of Low-dimensional Structure: A Spiked Random Matrix Perspective
Authors: Jimmy Ba; Murat A Erdogdu; Taiji Suzuki; Zhichao Wang; Denny Wu
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We consider the learning of a single-index target function $f_*: \mathbb{R}^d\to\mathbb{R}$ under spiked covariance data: 
$$f_*(\boldsymbol{x}) = \textstyle\sigma_*(\frac{1}{\sqrt{1+\theta}}\langle\boldsymbol{x},\boldsymbol{\mu}\rangle), ~~ \boldsymbol{x}\overset{\small\mathrm{i.i.d.}}{\sim}\mathcal{N}(0,\boldsymbol{I_d} + \theta\boldsymbol{\mu}\boldsymbol{\mu}^\top), ~~ \theta\asymp d^{\beta} \text{ for } \beta\in[0,1), $$ 
where the link function $\sigma_*:\mathbb{R}\to\mathbb{R}$ is a degree-$p$ polynomial with information exponent $k$ (defined as the lowest degree in the Hermite expansion of $\sigma_*$), and it depends on the projection of input $\boldsymbol{x}$ onto the spike (signal) direction $\boldsymbol{\mu}\in\mathbb{R}^d$. 
In the proportional asymptotic limit where the number of training examples $n$ and the dimensionality $d$ jointly diverge: $n,d\to\infty, n/d\to\psi\in(0,\infty)$, we ask the following question: how large should the spike magnitude $\theta$ (i.e., the strength of the low-dimensional component) be, in order for $(i)$ kernel methods, $(ii)$ neural networks optimized by gradient descent, to learn $f_*$? 

We show that for kernel ridge regression, $\beta\ge 1-\frac{1}{p}$ is both sufficient and necessary. Whereas for two-layer neural networks trained with gradient descent, $\beta>1-\frac{1}{k}$ suffices. Our results demonstrate that both kernel methods and neural networks benefit from low-dimensional structures in the data. Further, since $k\le p$ by definition, neural networks can adapt to such structures more effectively.
ForkMerge: Mitigating Negative Transfer in Auxiliary-Task Learning
Authors: Junguang Jiang; Baixu Chen; Junwei Pan; Ximei Wang; Dapeng Liu; jie jiang; Mingsheng Long
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Auxiliary-Task Learning (ATL) aims to improve the performance of the target task by leveraging the knowledge obtained from related tasks. Occasionally, learning multiple tasks simultaneously results in lower accuracy than learning only the target task, which is known as negative transfer. This problem is often attributed to the gradient conflicts among tasks, and is frequently tackled by coordinating the task gradients in previous works. However, these optimization-based methods largely overlook the auxiliary-target generalization capability. To better understand the root cause of negative transfer, we experimentally investigate it from both optimization and generalization perspectives. Based on our findings, we introduce ForkMerge, a novel approach that periodically forks the model into multiple branches, automatically searches the varying task weights by minimizing target validation errors, and dynamically merges all branches to filter out detrimental task-parameter updates. On a series of auxiliary-task learning benchmarks, ForkMerge outperforms existing methods and effectively mitigates negative transfer.
Equivariant Spatio-Temporal Attentive Graph Networks to Simulate Physical Dynamics
Authors: Liming Wu; Zhichao Hou; Jirui Yuan; Yu Rong; Wenbing Huang
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Learning to represent and simulate the dynamics of physical systems is a crucial yet challenging task. Existing equivariant Graph Neural Network (GNN) based methods have encapsulated the symmetry of physics, \emph{e.g.}, translations, rotations, etc, leading to better generalization ability. Nevertheless, their frame-to-frame formulation of the task overlooks the non-Markov property mainly incurred by unobserved dynamics in the environment. In this paper, we reformulate dynamics simulation as a spatio-temporal prediction task, by employing the trajectory in the past period to recover the Non-Markovian interactions. We propose Equivariant Spatio-Temporal Attentive Graph Networks (ESTAG), an equivariant version of spatio-temporal GNNs, to fulfil our purpose. At its core, we design a novel Equivariant Discrete Fourier Transform (EDFT) to extract periodic patterns from the history frames, and then construct an Equivariant Spatial Module (ESM) to accomplish spatial message passing, and an Equivariant Temporal Module (ETM) with the forward attention and equivariant pooling mechanisms to aggregate temporal message. We evaluate our model on three real datasets corresponding to the molecular-, protein- and macro-level. Experimental results verify the effectiveness of ESTAG compared to typical spatio-temporal GNNs and equivariant GNNs.
Crystal Structure Prediction by Joint Equivariant Diffusion
Authors: Rui Jiao; Wenbing Huang; Peijia Lin; Jiaqi Han; Pin Chen; Yutong Lu; Yang Liu
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (**e.g.** diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures---the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP remarkably outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is still observed when it is extended for ab initio crystal generation.
ReContrast: Domain-Specific Anomaly Detection via Contrastive Reconstruction
Authors: Jia Guo; shuai lu; LIze JIa; Weihang Zhang; Huiqi Li
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Most advanced unsupervised anomaly detection (UAD) methods rely on modeling feature representations of frozen encoder networks pre-trained on large-scale datasets, e.g. ImageNet. However, the features extracted from the encoders that are borrowed from natural image domains coincide little with the features required in the target UAD domain, such as industrial inspection and medical imaging. In this paper, we propose a novel epistemic UAD method, namely ReContrast, which optimizes the entire network to reduce biases towards the pre-trained image domain and orients the network in the target domain. We start with a feature reconstruction approach that detects anomalies from errors. Essentially, the elements of contrastive learning are elegantly embedded in feature reconstruction to prevent the network from training instability, pattern collapse, and identical shortcut, while simultaneously optimizing both the encoder and decoder on the target domain. To demonstrate our transfer ability on various image domains, we conduct extensive experiments across two popular industrial defect detection benchmarks and three medical image UAD tasks, which shows our superiority over current state-of-the-art methods.
Mitigating Over-smoothing in Transformers via Regularized Nonlocal Functionals
Authors: Tam Minh Nguyen; Tan Minh Nguyen; Richard Baraniuk
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Transformers have achieved remarkable success in a wide range of natural language processing and computer vision applications. However, the representation capacity of a deep transformer model is degraded due to the over-smoothing issue in which the token representations become identical when the model's depth grows. In this work, we show that self-attention layers in transformers minimize a functional which promotes smoothness, thereby causing token uniformity. We then propose a novel regularizer that penalizes the norm of the difference between the smooth output tokens from self-attention and the input tokens to preserve the fidelity of the tokens. Minimizing the resulting regularized energy functional, we derive the Neural Transformer with a Regularized Nonlocal Functional (NeuTRENO), a novel class of transformer models that can mitigate the over-smoothing issue. We empirically demonstrate the advantages of NeuTRENO over the baseline transformers and state-of-the-art methods in reducing the over-smoothing of token representations on various practical tasks, including object classification, image segmentation, and language modeling.
Flow Factorized Representation Learning
Authors: Yue Song; T. Anderson Keller; Nicu Sebe; Max Welling
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: A prominent goal of representation learning research is to achieve representations which are factorized in a useful manner with respect to the ground truth factors of variation. The fields of disentangled and equivariant representation learning have approached this ideal from a range of complimentary perspectives; however, to date, most approaches have proven to either be ill-specified or insufficiently flexible to effectively separate all realistic factors of interest in a learned latent space. In this work, we propose an alternative viewpoint on such structured representation learning which we call Flow Factorized Representation Learning, and demonstrate it to learn both more efficient and more usefully structured representations than existing frameworks. Specifically, we introduce a generative model which specifies a distinct set of latent probability paths that define different input transformations. Each latent flow is generated by the gradient field of a learned potential following dynamic optimal transport. Our novel setup brings new understandings to both \textit{disentanglement} and \textit{equivariance}. We show that our model achieves higher likelihoods on standard representation learning benchmarks while simultaneously being closer to approximately equivariant models. Furthermore, we demonstrate that the transformations learned by our model are flexibly composable and can also extrapolate to new data, implying a degree of robustness and generalizability approaching the ultimate goal of usefully factorized representation learning.
Feature Dropout: Revisiting the Role of Augmentations in Contrastive Learning
Authors: Alex Tamkin; Margalit Glasgow; Xiluo He; Noah Goodman
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: What role do augmentations play in contrastive learning? Recent work suggests that good augmentations are label-preserving with respect to a specific downstream task. We complicate this picture by showing that label-destroying augmentations can be useful in the foundation model setting, where the goal is to learn diverse, general-purpose representations for multiple downstream tasks. We perform contrastive learning experiments on a range of image and audio datasets with multiple downstream tasks (e.g. for digits superimposed on photographs, predicting the class of one vs. the other). We find that Viewmaker Networks, a recently proposed model for learning augmentations for contrastive learning, produce label-destroying augmentations that stochastically destroy features needed for different downstream tasks. These augmentations are interpretable (e.g. altering shapes, digits, or letters added to images) and surprisingly often result in better performance compared to expert-designed augmentations, despite not preserving label information. To support our empirical results, we theoretically analyze a simple contrastive learning setting with a linear model. In this setting, label-destroying augmentations are crucial for preventing one set of features from suppressing the learning of features useful for another downstream task. Our results highlight the need for analyzing the interaction between multiple downstream tasks when trying to explain the success of foundation models.
TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials
Authors: Guillem Simeon; Gianni De Fabritiis
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.
Uni3DETR: Unified 3D Detection Transformer
Authors: Zhenyu Wang; Ya-Li Li; Xi Chen; Hengshuang Zhao; Shengjin Wang
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Existing point cloud based 3D detectors are designed for the particular scene, either indoor or outdoor ones. Because of the substantial differences in object distribution and point density within point clouds collected from various environments, coupled with the intricate nature of 3D metrics, there is still a lack of a unified network architecture that can accommodate diverse scenes. In this paper, we propose Uni3DETR, a unified 3D detector that addresses indoor and outdoor 3D detection within the same framework. Specifically, we employ the detection transformer with point-voxel interaction for object prediction, which leverages voxel features and points for cross-attention and behaves resistant to the discrepancies from data. We then propose the mixture of query points, which sufficiently exploits global information for dense small-range indoor scenes and local information for large-range sparse outdoor ones. Furthermore, our proposed decoupled IoU provides an easy-to-optimize training target for localization by disentangling the $xy$ and $z$ space. Extensive experiments validate that Uni3DETR exhibits excellent performance consistently on both indoor and outdoor 3D detection. In contrast to previous specialized detectors, which may perform well on some particular datasets but suffer a substantial degradation  on different scenes, Uni3DETR demonstrates the strong generalization ability under heterogeneous conditions (Fig. 1).
Managing Temporal Resolution in Continuous Value Estimation: A Fundamental Trade-off
Authors: Zichen Zhang; Johannes Kirschner; Junxi Zhang; Francesco Zanini; Alex Ayoub; Masood Dehghan; Dale Schuurmans
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: A default assumption in reinforcement learning (RL) and optimal control is that observations arrive at discrete time points on a fixed clock cycle. Yet, many applications involve continuous-time systems where the time discretization, in principle, can be managed. The impact of time discretization on RL methods has not been fully characterized in existing theory, but a more detailed analysis of its effect could reveal opportunities for improving data-efficiency. We address this gap by analyzing Monte-Carlo policy evaluation for LQR systems and uncover a fundamental trade-off between approximation and statistical error in value estimation. Importantly, these two errors behave differently to time discretization, leading to an optimal choice of temporal resolution for a given data budget. These findings show that managing the temporal resolution can provably improve policy evaluation efficiency in LQR systems with finite data. Empirically, we demonstrate the trade-off in numerical simulations of LQR instances and standard RL benchmarks for non-linear continuous control.