论文检索

Deep Learning/Generative Models and Autoencoders

Giannis Daras, Kulin Shah, Yuval Dagan, Aravind Gollakota, Alex Dimakis, Adam Klivans

We present the first diffusion-based framework that can learn an unknown distribution using only highly-corrupted samples. This problem arises in scientific applications where access to uncorrupted samples is impossible or expensive to acquire. Another benefit of our approach is the ability to train generative models that are less likely to memorize any individual training sample, since they never observe clean training data. Our main idea is to introduce additional measurement distortion during the diffusion process and require the model to predict the original corrupted image from the further corrupted image. We prove that our method leads to models that learn the conditional expectation of the full uncorrupted image given this additional measurement corruption. This holds for any corruption process that satisfies some technical conditions (and in particular includes inpainting and compressed sensing). We train models on standard benchmarks (CelebA, CIFAR-10 and AFHQ) and show that we can learn the distribution even when all the training samples have 90\% of their pixels missing. We also show that we can finetune foundation models on small corrupted datasets (e.g. MRI scans with block corruptions) and learn the clean distribution without memorizing the training set.

Reinforcement Learning/Batch Offline

Peng Cheng, Xianyuan Zhan, zhihao wu, Wenjia Zhang, Youfang Lin, Shou cheng Song, Han Wang, Li Jiang

Offline reinforcement learning (RL) offers an appealing approach to real-world tasks by learning policies from pre-collected datasets without interacting with the environment. However, the performance of existing offline RL algorithms heavily depends on the scale and state-action space coverage of datasets. Real-world data collection is often expensive and uncontrollable, leading to small and narrowly covered datasets and posing significant challenges for practical deployments of offline RL. In this paper, we provide a new insight that leveraging the fundamental symmetry of system dynamics can substantially enhance offline RL performance under small datasets. Specifically, we propose a Time-reversal symmetry (T-symmetry) enforced Dynamics Model (TDM), which establishes consistency between a pair of forward and reverse latent dynamics. TDM provides both well-behaved representations for small datasets and a new reliability measure for OOD samples based on compliance with the T-symmetry. These can be readily used to construct a new offline RL algorithm (TSRL) with less conservative policy constraints and a reliable latent space data augmentation procedure. Based on extensive experiments, we find TSRL achieves great performance on small benchmark datasets with as few as 1% of the original samples, which significantly outperforms the recent offline RL algorithms in terms of data efficiency and generalizability. Code is available at:https://github.com/pcheng2/TSRL

Deep Learning

Jianing Li, Vardan Papyan

The ResNet architecture has been widely adopted in deep learning due to its significant boost to performance through the use of simple skip connections, yet the underlying mechanisms leading to its success remain largely unknown. In this paper, we conduct a thorough empirical study of the ResNet architecture in classification tasks by linearizing its constituent residual blocks using Residual Jacobians and measuring their singular value decompositions. Our measurements ([code](https://colab.research.google.com/drive/1yKjEg2yF616tnZFAfuN0aQ-E9v3JmyjN?usp=sharing)) reveal a process called Residual Alignment (RA) characterized by four properties:- **(RA1):** intermediate representations of a given input are *equispaced* on a *line*, embedded in high dimensional space, as observed by Gai and Zhang [2021];- **(RA2):** top left and right singular vectors of Residual Jacobians align with each other and across different depths;- **(RA3):** Residual Jacobians are at most rank $C$ for fully-connected ResNets, where $C$ is the number of classes; and- **(RA4):** top singular values of Residual Jacobians scale inversely with depth.RA consistently occurs in models that generalize well, in both fully-connected and convolutional architectures, across various depths and widths, for varying numbers of classes, on all tested benchmark datasets, but ceases to occur once the skip connections are removed. It also provably occurs in a novel mathematical model we propose. This phenomenon reveals a strong alignment between residual branches of a ResNet (RA2+4), imparting a highly rigid geometric structure to the intermediate representations as they progress *linearly* through the network (RA1) up to the final layer, where they undergo Neural Collapse.

Applications/Neuroscience, Cognitive Science

Ke Yi, Yansen Wang, Kan Ren, Dongsheng Li

Large-scale pre-training has shown great potential to enhance models on downstream tasks in vision and language. Developing similar techniques for scalp electroencephalogram (EEG) is suitable since unlabelled data is plentiful. Meanwhile, various sampling channel selections and inherent structural and spatial information bring challenges and avenues to improve existing pre-training strategies further. In order to break boundaries between different EEG resources and facilitate cross-dataset EEG pre-training, we propose to map all kinds of channel selections to a unified topology. We further introduce MMM, a pre-training framework with Multi-dimensional position encoding, Multi-level channel hierarchy, and Multi-stage pre-training strategy built on the unified topology to obtain topology-agnostic representations. Experiments demonstrate that our approach yields impressive improvements over previous state-of-the-art techniques on emotional recognition benchmark datasets.

Deep Learning/Generative Models and Autoencoders

Ishaan Gulrajani, Tatsunori Hashimoto

Despite a growing interest in diffusion-based language models, existing work has not shown that these models can attain nontrivial likelihoods on standard language modeling benchmarks. In this work, we take the first steps towards closing the likelihood gap between autoregressive and diffusion-based language models, with the goal of building and releasing a diffusion model which outperforms a small but widely-known autoregressive model. We pursue this goal through algorithmic improvements, scaling laws, and increased compute. On the algorithmic front, we introduce several methodological improvements for the maximum-likelihood training of diffusion language models. We then study scaling laws for our diffusion models and find compute-optimal training regimes which differ substantially from autoregressive models. Using our methods and scaling analysis, we train and release Plaid 1B, a large diffusion language model which outperforms GPT-2 124M in likelihood on benchmark datasets and generates fluent samples in unconditional and zero-shot control settings.

Reinforcement Learning/Deep RL

Dohyeok Lee, Seungyub Han, Taehyun Cho, Jungwoo Lee

Alleviating overestimation bias is a critical challenge for deep reinforcement learning to achieve successful performance on more complex tasks or offline datasets containing out-of-distribution data. In order to overcome overestimation bias, ensemble methods for Q-learning have been investigated to exploit the diversity of multiple Q-functions. Since network initialization has been the predominant approach to promote diversity in Q-functions, heuristically designed diversity injection methods have been studied in the literature. However, previous studies have not attempted to approach guaranteed independence over an ensemble from a theoretical perspective. By introducing a novel regularization loss for Q-ensemble independence based on random matrix theory, we propose spiked Wishart Q-ensemble independence regularization (SPQR) for reinforcement learning. Specifically, we modify the intractable hypothesis testing criterion for the Q-ensemble independence into a tractable KL divergence between the spectral distribution of the Q-ensemble and the target Wigner's semicircle distribution. We implement SPQR in several online and offline ensemble Q-learning algorithms. In the experiments, SPQR outperforms the baseline algorithms in both online and offline RL benchmarks.

Reinforcement Learning/Multi-agent

Yuxuan Guo, Yifan Hao, Rui Zhang, Enshuai Zhou, Zidong Du, xishan zhang, Xinkai Song, Yuanbo Wen, Yongwei Zhao, Xuehai Zhou 等

Research on emergent communication between deep-learning-based agents has received extensive attention due to its inspiration for linguistics and artificial intelligence. However, previous attempts have hovered around emerging communication under perception-oriented environmental settings, that forces agents to describe low-level perceptual features intra image or symbol contexts. In this work, inspired by the classic human reasoning test (namely Raven's Progressive Matrix), we propose the Reasoning Game, a cognition-oriented environment that encourages agents to reason and communicate high-level rules, rather than perceived low-level contexts. Moreover, we propose 1) an unbiased dataset (namely rule-RAVEN) as a benchmark to avoid overfitting, 2) and a two-stage curriculum agent training method as a baseline for more stable convergence in the Reasoning Game, where contexts and semantics are bilaterally drifting. Experimental results show that, in the Reasoning Game, a semantically stable and compositional language emerges to solve reasoning problems. The emerged language helps agents apply the extracted rules to the generalization of unseen context attributes, and to the transfer between different context attributes or even tasks.

Deep Learning/Attention Mechanisms

Yusong Wang, Shaoning Li, Tong Wang, Bin Shao, Nanning Zheng, Tie-Yan Liu

The widespread adoption of Transformer architectures in various data modalities has opened new avenues for the applications in molecular modeling. Nevertheless, it remains elusive that whether the Transformer-based architecture can do molecular modeling as good as equivariant GNNs. In this paper, by designing Interatomic Positional Encoding (IPE) thatparameterizes atomic environments as Transformer's positional encodings,we propose Geoformer, a novel geometric Transformer to effectively model molecular structures for various molecular property prediction. We evaluate Geoformer on several benchmarks, including the QM9 dataset and the recently proposed Molecule3D dataset. Compared with both Transformers and equivariant GNN models, Geoformer outperforms the state-of-the-art (SoTA) algorithms on QM9, and achieves the best performance on Molecule3D for both random and scaffold splits.By introducing IPE, Geoformer paves the way for molecular geometric modeling based on Transformer architecture.Codes are available at https://github.com/microsoft/AI2BMD/tree/Geoformer.

Applications/Computer Vision

Yesom Park, Taekyung Lee, Jooyoung Hahn, Myungjoo Kang

The aim of this paper is the reconstruction of a smooth surface from an unorganized point cloud sampled by a closed surface, with the preservation of geometric shapes, without any further information other than the point cloud. Implicit neural representations (INRs) have recently emerged as a promising approach to surface reconstruction. However, the reconstruction quality of existing methods relies on ground truth implicit function values or surface normal vectors. In this paper, we show that proper supervision of partial differential equations and fundamental properties of differential vector fields are sufficient to robustly reconstruct high-quality surfaces. We cast the $p$-Poisson equation to learn a signed distance function (SDF) and the reconstructed surface is implicitly represented by the zero-level set of the SDF. For efficient training, we develop a variable splitting structure by introducing a gradient of the SDF as an auxiliary variable and impose the $p$-Poisson equation directly on the auxiliary variable as a hard constraint. Based on the curl-free property of the gradient field, we impose a curl-free constraint on the auxiliary variable, which leads to a more faithful reconstruction. Experiments on standard benchmark datasets show that the proposed INR provides a superior and robust reconstruction. The code is available at https://github.com/Yebbi/PINC.

Miscellaneous Aspects of Machine Learning/Representation Learning

CHEN SHENGYUAN, Yunfeng Cai, Huang Fang, Xiao Huang, Mingming Sun

Knowledge graph (KG) reasoning utilizes two primary techniques, i.e., rule-based and KG-embedding based. The former provides precise inferences, but inferring via concrete rules is not scalable. The latter enables efficient reasoning at the cost of ambiguous inference accuracy. Neuro-symbolic reasoning seeks to amalgamate the advantages of both techniques. The crux of this approach is replacing the predicted existence of all possible triples (i.e., truth scores inferred from rules) with a suitable approximation grounded in embedding representations. However, constructing an effective approximation of all possible triples' truth scores is a challenging task, because it needs to balance the tradeoff between accuracy and efficiency, while compatible with both the rule-based and KG-embedding models. To this end, we proposed a differentiable framework - DiffLogic. Instead of directly approximating all possible triples, we design a tailored filter to adaptively select essential triples based on the dynamic rules and weights. The truth scores assessed by KG-embedding are continuous, so we employ a continuous Markov logic network named probabilistic soft logic (PSL). It employs the truth scores of essential triples to assess the overall agreement among rules, weights, and observed triples. PSL enables end-to-end differentiable optimization, so we can alternately update embedding and weighted rules. On benchmark datasets, we empirically show that DiffLogic surpasses baselines in both effectiveness and efficiency.

Applications/Genetics, Cell Biology, etc

Ronald Xie, Kuan Pang, Sai Chung, Catia Perciani, Sonya MacParland, Bo Wang, Gary Bader

Histology imaging is an important tool in medical diagnosis and research, enabling the examination of tissue structure and composition at the microscopic level. Understanding the underlying molecular mechanisms of tissue architecture is critical in uncovering disease mechanisms and developing effective treatments.Gene expression profiling provides insight into the molecular processes underlying tissue architecture, but the process can be time-consuming and expensive. We present BLEEP (Bi-modaL Embedding for Expression Prediction), a bi-modal embedding framework capable of generating spatially resolved gene expression profiles of whole-slide Hematoxylin and eosin (H&E) stained histology images. BLEEP uses contrastive learning to construct a low-dimensional joint embedding space from a reference dataset using paired image and expression profiles at micrometer resolution. With this approach, the gene expression of any query image patch can be imputed using the expression profiles from the reference dataset. We demonstrate BLEEP’s effectiveness in gene expression prediction by benchmarking its performance on a human liver tissue dataset captured using the 10x Visium platform, where it achieves significant improvements over existing methods. Our results demonstrate the potential of BLEEP to provide insights into the molecular mechanisms underlying tissue architecture, with important implications in diagnosis and research of various diseases. The proposed approach can significantly reduce the time and cost associated with gene expression profiling, opening up new avenues for high-throughput analysis of histology images for both research and clinical applications.

Deep Learning/Robustness

Stephen Casper, Tong Bu, Yuxiao Li, Jiawei Li, Kevin Zhang, Kaivalya Hariharan, Dylan Hadfield-Menell

Interpretable AI tools are often motivated by the goal of understanding model behavior in out-of-distribution (OOD) contexts. Despite the attention this area of study receives, there are comparatively few cases where these tools have identified previously unknown bugs in models. We argue that this is due, in part, to a common feature of many interpretability methods: they analyze model behavior by using a particular dataset. This only allows for the study of the model in the context of features that the user can sample in advance. To address this, a growing body of research involves interpreting models using feature synthesis methods that do not depend on a dataset. In this paper, we benchmark the usefulness of interpretability tools for model debugging. Our key insight is that we can implant human-interpretable trojans into models and then evaluate these tools based on whether they can help humans discover them. This is analogous to finding OOD bugs, except the ground truth is known, allowing us to know when a user's interpretation is correct. We make four contributions. (1) We propose trojan discovery as an evaluation task for interpretability tools and introduce a benchmark with 12 trojans of 3 different types. (2) We demonstrate the difficulty of this benchmark with a preliminary evaluation of 16 state-of-the-art feature attribution/saliency tools. Even under ideal conditions, given direct access to data with the trojan trigger, these methods still often fail to identify bugs. (3) We evaluate 7 feature-synthesis methods on our benchmark. (4) We introduce and evaluate 2 new variants of the best-performing method from the previous evaluation.

Deep Learning/Graph Neural Networks

Hao Yan, Chaozhuo Li, Ruosong Long, Chao Yan, Jianan Zhao, Wenwen Zhuang, Jun Yin, Peiyan Zhang, Weihao Han, Hao Sun 等

Text-attributed graphs (TAGs) are prevalent in various real-world scenarios, where each node is associated with a text description. The cornerstone of representation learning on TAGs lies in the seamless integration of textual semantics within individual nodes and the topological connections across nodes. Recent advancements in pre-trained language models (PLMs) and graph neural networks (GNNs) have facilitated effective learning on TAGs, garnering increased research interest. However, the absence of meaningful benchmark datasets and standardized evaluation procedures for TAGs has impeded progress in this field. In this paper, we propose CS-TAG, a comprehensive and diverse collection of challenging benchmark datasets for TAGs. The CS-TAG datasets are notably large in scale and encompass a wide range of domains, spanning from citation networks to purchase graphs. In addition to building the datasets, we conduct extensive benchmark experiments over CS-TAG with various learning paradigms, including PLMs, GNNs, PLM-GNN co-training methods, and the proposed novel topological pre-training of language models. In a nutshell, we provide an overview of the CS-TAG datasets, standardized evaluation procedures, and present baseline experiments. The entire CS-TAG project is publicly accessible at \url{https://github.com/sktsherlock/TAG-Benchmark}.

Applications/Computer Vision

Emanuele Bugliarello, H. Hernan Moraldo, Ruben Villegas, Mohammad Babaeizadeh, Mohammad Taghi Saffar, Han Zhang, Dumitru Erhan, Vittorio Ferrari, Pieter-Jan Kindermans, Paul Voigtlaender

Generating video stories from text prompts is a complex task. In addition to having high visual quality, videos need to realistically adhere to a sequence of text prompts whilst being consistent throughout the frames. Creating a benchmark for video generation requires data annotated over time, which contrasts with the single caption used often in video datasets. To fill this gap, we collect comprehensive human annotations on three existing datasets, and introduce StoryBench: a new, challenging multi-task benchmark to reliably evaluate forthcoming text-to-video models. Our benchmark includes three video generation tasks of increasing difficulty: action execution, where the next action must be generated starting from a conditioning video; story continuation, where a sequence of actions must be executed starting from a conditioning video; and story generation, where a video must be generated from only text prompts. We evaluate small yet strong text-to-video baselines, and show the benefits of training on story-like data algorithmically generated from existing video captions. Finally, we establish guidelines for human evaluation of video stories, and reaffirm the need of better automatic metrics for video generation. StoryBench aims at encouraging future research efforts in this exciting new area.

Social Aspects/Fairness, Equity, Justice and Safety

Hao Wang, Luxi He, Rui Gao, Flavio Calmon

Machine learning (ML) models can underperform on certain population groups due to choices made during model development and bias inherent in the data. We categorize sources of discrimination in the ML pipeline into two classes: aleatoric discrimination, which is inherent in the data distribution, and epistemic discrimination, which is due to decisions made during model development. We quantify aleatoric discrimination by determining the performance limits of a model under fairness constraints, assuming perfect knowledge of the data distribution. We demonstrate how to characterize aleatoric discrimination by applying Blackwell's results on comparing statistical experiments. We then quantify epistemic discrimination as the gap between a model's accuracy when fairness constraints are applied and the limit posed by aleatoric discrimination. We apply this approach to benchmark existing fairness interventions and investigate fairness risks in data with missing values. Our results indicate that state-of-the-art fairness interventions are effective at removing epistemic discrimination on standard (overused) tabular datasets. However, when data has missing values, there is still significant room for improvement in handling aleatoric discrimination.

Deep Learning/Graph Neural Networks

Anwar Said, Roza Bayrak, Tyler Derr, Mudassir Shabbir, Daniel Moyer, Catie Chang, Xenofon Koutsoukos

Machine learning provides a valuable tool for analyzing high-dimensional functional neuroimaging data, and is proving effective in predicting various neurological conditions, psychiatric disorders, and cognitive patterns. In functional magnetic resonance imaging (MRI) research, interactions between brain regions are commonly modeled using graph-based representations. The potency of graph machine learning methods has been established across myriad domains, marking a transformative step in data interpretation and predictive modeling. Yet, despite their promise, the transposition of these techniques to the neuroimaging domain has been challenging due to the expansive number of potential preprocessing pipelines and the large parameter search space for graph-based dataset construction. In this paper, we introduce NeuroGraph, a collection of graph-based neuroimaging datasets, and demonstrated its utility for predicting multiple categories of behavioral and cognitive traits. We delve deeply into the dataset generation search space by crafting 35 datasets that encompass static and dynamic brain connectivity, running in excess of 15 baseline methods for benchmarking. Additionally, we provide generic frameworks for learning on both static and dynamic graphs. Our extensive experiments lead to several key observations. Notably, using correlation vectors as node features, incorporating larger number of regions of interest, and employing sparser graphs lead to improved performance. To foster further advancements in graph-based data driven neuroimaging analysis, we offer a comprehensive open-source Python package that includes the benchmark datasets, baseline implementations, model training, and standard evaluation.

Applications/Computer Vision

Pandeng Li, Chen-Wei Xie, Hongtao Xie, Liming Zhao, Lei Zhang, Yun Zheng, Deli Zhao, Yongdong Zhang

Video moment retrieval pursues an efficient and generalized solution to identify the specific temporal segments within an untrimmed video that correspond to a given language description.To achieve this goal, we provide a generative diffusion-based framework called MomentDiff, which simulates a typical human retrieval process from random browsing to gradual localization.Specifically, we first diffuse the real span to random noise, and learn to denoise the random noise to the original span with the guidance of similarity between text and video.This allows the model to learn a mapping from arbitrary random locations to real moments, enabling the ability to locate segments from random initialization.Once trained, MomentDiff could sample random temporal segments as initial guesses and iteratively refine them to generate an accurate temporal boundary.Different from discriminative works (e.g., based on learnable proposals or queries), MomentDiff with random initialized spans could resist the temporal location biases from datasets.To evaluate the influence of the temporal location biases, we propose two ``anti-bias'' datasets with location distribution shifts, named Charades-STA-Len and Charades-STA-Mom.The experimental results demonstrate that our efficient framework consistently outperforms state-of-the-art methods on three public benchmarks, and exhibits better generalization and robustness on the proposed anti-bias datasets. The code, model, and anti-bias evaluation datasets will be released publicly.

Deep Learning/Graph Neural Networks

Zun Wang, Guoqing Liu, Yichi Zhou, Tong Wang, Bin Shao

Machine learning force fields (MLFFs) have instigated a groundbreaking shift in molecular dynamics (MD) simulations across a wide range of fields, such as physics, chemistry, biology, and materials science. Incorporating higher order many-body interactions can enhance the expressiveness and accuracy of models. Recent models have achieved this by explicitly including up to four-body interactions. However, five-body interactions, which have relevance in various fields, are still challenging to incorporate efficiently into MLFFs. In this work, we propose the quintuple network (QuinNet), an end-to-end graph neural network that efficiently expresses many-body interactions up to five-body interactions with \emph{ab initio} accuracy. By analyzing the topology of diverse many-body interactions, we design the model architecture to efficiently and explicitly represent these interactions. We evaluate QuinNet on public datasets of small molecules, such as MD17 and its revised version, and show that it is compatible with other state-of-the-art models on these benchmarks. Moreover, QuinNet surpasses many leading models on larger and more complex molecular systems, such as MD22 and Chignolin, without increasing the computational complexity. We also use QuinNet as a force field for molecular dynamics (MD) simulations to demonstrate its accuracy and stability, and conduct an ablation study to elucidate the significance of five-body interactions. We open source our implementation at https://github.com/Zun-Wang/QuinNet.

Deep Learning/Sequential Models, Time series

Zihao Zhou, Rose Yu

Learning continuous-time point processes is essential to many discrete event forecasting tasks. However, integration poses a major challenge, particularly for spatiotemporal point processes (STPPs), as it involves calculating the likelihood through triple integrals over space and time. Existing methods for integrating STPP either assume a parametric form of the intensity function, which lacks flexibility; or approximating the intensity with Monte Carlo sampling, which introduces numerical errors. Recent work by Omi et al. proposes a dual network approach for efficient integration of flexible intensity function. However, their method only focuses on the 1D temporal point process. In this paper, we introduce a novel paradigm: `Auto-STPP` (Automatic Integration for Spatiotemporal Neural Point Processes) that extends the dual network approach to 3D STPP. While previous work provides a foundation, its direct extension overly restricts the intensity function and leads to computational challenges. In response, we introduce a decomposable parametrization for the integral network using ProdNet. This approach, leveraging the product of simplified univariate graphs, effectively sidesteps the computational complexities inherent in multivariate computational graphs. We prove the consistency of `Auto-STPP` and validate it on synthetic data and benchmark real-world datasets. `Auto-STPP` shows a significant advantage in recovering complex intensity functions from irregular spatiotemporal events, particularly when the intensity is sharply localized. Our code is open-source at https://github.com/Rose-STL-Lab/AutoSTPP.

Deep Learning/Algorithms

Vasilis Kontonis, Fotis Iliopoulos, Khoa Trinh, Cenk Baykal, Gaurav Menghani, Erik Vee

Knowledge distillation with unlabeled examples is a powerful training paradigm for generating compact and lightweight student models in applications where the amount of labeled data is limited but one has access to a large pool of unlabeled data. In this setting, a large teacher model generates "soft" pseudo-labels for the unlabeled dataset which are then used for training the student model. Despite its success in a wide variety of applications, a shortcoming of this approach is that the teacher's pseudo-labels are often noisy, leading to impaired student performance. In this paper, we present a principled method for knowledge distillation with unlabeled examples that we call Student-Label Mixing (SLaM) and we show that it consistently improves over prior approaches by evaluating it on several standard benchmarks. Finally, we show that SLaM comes with theoretical guarantees; along the way we give an algorithm improving the best-known sample complexity for learning halfspaces with margin under random classification noise, and provide the first convergence analysis for so-called ``forward loss-adjustment" methods.