OpenRaiser/Intern-Atlas huggingface dataset:
Long-Tailed Recognition by Mutual Information Maximization between Latent Features and Ground-Truth Labels
Venue: Conference ICML 2023
Year: 2023

Although contrastive learning methods have shown prevailing performance on a variety of representation learning tasks, they encounter difficulty when the training dataset is long-tailed. Many researchers have combined contrastive learning and a logit adjustment technique to address this problem, but the combinations are done ad-hoc and a theoretical background has not yet been provided. The goal of this paper is to provide the background and further improve the performance. First, we show that the fundamental reason contrastive learning methods struggle with long-tailed tasks is that they try to maximize the mutual information maximization between latent features and input data. As ground-truth labels are not considered in the maximization, they are not able to address imbalances between class labels. Rather, we interpret the long-tailed recognition task as a mutual information maximization between latent features and ground-truth labels. This approach integrates contrastive learning and logit adjustment seamlessly to derive a loss function that shows state-of-the-art performance on long-tailed recognition benchmarks. It also demonstrates its efficacy in image segmentation tasks, verifying its versatility beyond image classification.
Distilling Internet-Scale Vision-Language Models into Embodied Agents
Venue: Conference ICML 2023
Year: 2023

Instruction-following agents must ground language into their observation and action spaces. Learning to ground language is challenging, typically requiring domain-specific engineering or large quantities of human interaction data. To address this challenge, we propose using pretrained vision-language models (VLMs) to supervise embodied agents. We combine ideas from model distillation and hindsight experience replay (HER), using a VLM to retroactively generate language describing the agent's behavior. Simple prompting allows us to control the supervision signal, teaching an agent to interact with novel objects based on their names (e.g., planes) or their features (e.g., colors) in a 3D rendered environment. Fewshot prompting lets us teach abstract category membership, including pre-existing categories (food vs toys) and ad-hoc ones (arbitrary preferences over objects). Our work outlines a new and effective way to use internet-scale VLMs, repurposing the generic language grounding acquired by such models to teach task-relevant groundings to embodied agents.
MetaModulation: Learning Variational Feature Hierarchies for Few-Shot Learning with Fewer Tasks
Venue: Conference ICML 2023
Year: 2023

Meta-learning algorithms are able to learn a new task using previously learned knowledge, but they often require a large number of meta-training tasks which may not be readily available. To address this issue, we propose a method for few-shot learning with fewer tasks, which we call MetaModulation. The key idea is to use a neural network to increase the density of the meta-training tasks by modulating batch normalization parameters during meta-training. Additionally, we modify parameters at various network levels, rather than just a single layer, to increase task diversity. To account for the uncertainty caused by the limited training tasks, we propose a variational MetaModulation where the modulation parameters are treated as latent variables. We also introduce learning variational feature hierarchies by the variational MetaModulation, which modulates features at all layers and can consider task uncertainty and generate more diverse tasks. The ablation studies illustrate the advantages of utilizing a learnable task modulation at different levels and demonstrate the benefit of incorporating probabilistic variants in few-task meta-learning. Our MetaModulation and its variational variants consistently outperform state-of-the-art alternatives on four few-task meta-learning benchmarks.
What Makes Entities Similar? A Similarity Flooding Perspective for Multi-sourced Knowledge Graph Embeddings
Venue: Conference ICML 2023
Year: 2023

Joint representation learning over multi-sourced knowledge graphs (KGs) yields transferable and expressive embeddings that improve downstream tasks. Entity alignment (EA) is a critical step in this process. Despite recent considerable research progress in embedding-based EA, how it works remains to be explored. In this paper, we provide a similarity flooding perspective to explain existing translation-based and aggregation-based EA models. We prove that the embedding learning process of these models actually seeks a fixpoint of pairwise similarities between entities. We also provide experimental evidence to support our theoretical analysis. We propose two simple but effective methods inspired by the fixpoint computation in similarity flooding, and demonstrate their effectiveness on benchmark datasets. Our work bridges the gap between recent embedding-based models and the conventional similarity flooding algorithm. It would improve our understanding of and increase our faith in embedding-based EA.
Maximum Optimality Margin: A Unified Approach for Contextual Linear Programming and Inverse Linear Programming
Venue: Conference ICML 2023
Year: 2023

In this paper, we study the predict-then-optimize problem where the output of a machine learning prediction task is used as the input of some downstream optimization problem, say, the objective coefficient vector of a linear program. The problem is also known as predictive analytics or contextual linear programming. The existing approaches largely suffer from either (i) optimization intractability (a non-convex objective function)/statistical inefficiency (a suboptimal generalization bound) or (ii) requiring strong condition(s) such as no constraint or loss calibration. We develop a new approach to the problem called \textit{maximum optimality margin} which designs the machine learning loss function by the optimality condition of the downstream optimization. The max-margin formulation enjoys both computational efficiency and good theoretical properties for the learning procedure. More importantly, our new approach only needs the observations of the optimal solution in the training data rather than the objective function, which makes it a new and natural approach to the inverse linear programming problem under both contextual and context-free settings; we also analyze the proposed method under both offline and online settings, and demonstrate its performance using numerical experiments.
MABe22: A Multi-Species Multi-Task Benchmark for Learned Representations of Behavior
Venue: Conference ICML 2023
Year: 2023

We introduce MABe22, a large-scale, multi-agent video and trajectory benchmark to assess the quality of learned behavior representations. This dataset is collected from a variety of biology experiments, and includes triplets of interacting mice (4.7 million frames video+pose tracking data, 10 million frames pose only), symbiotic beetle-ant interactions (10 million frames video data), and groups of interacting flies (4.4 million frames of pose tracking data). Accompanying these data, we introduce a panel of real-life downstream analysis tasks to assess the quality of learned representations by evaluating how well they preserve information about the experimental conditions (e.g. strain, time of day, optogenetic stimulation) and animal behavior. We test multiple state-of-the-art self-supervised video and trajectory representation learning methods to demonstrate the use of our benchmark, revealing that methods developed using human action datasets do not fully translate to animal datasets. We hope that our benchmark and dataset encourage a broader exploration of behavior representation learning methods across species and settings.
When and How Does Known Class Help Discover Unknown Ones? Provable Understanding Through Spectral Analysis
Venue: Conference ICML 2023
Year: 2023

Novel Class Discovery (NCD) aims at inferring novel classes in an unlabeled set by leveraging prior knowledge from a labeled set with known classes. Despite its importance, there is a lack of theoretical foundations for NCD. This paper bridges the gap by providing an analytical framework to formalize and investigate when and how known classes can help discover novel classes. Tailored to the NCD problem, we introduce a graph-theoretic representation that can be learned by a novel NCD Spectral Contrastive Loss (NSCL). Minimizing this objective is equivalent to factorizing the graph's adjacency matrix, which allows us to derive a provable error bound and provide the sufficient and necessary condition for NCD. Empirically, NSCL can match or outperform several strong baselines on common benchmark datasets, which is appealing for practical usage while enjoying theoretical guarantees.
Learning Prescriptive ReLU Networks
Venue: Conference ICML 2023
Year: 2023

We study the problem of learning optimal policy from a set of discrete treatment options using observational data. We propose a piecewise linear neural network model that can balance strong prescriptive performance and interpretability, which we refer to as the prescriptive ReLU network, or P-ReLU. We show analytically that this model (i) partitions the input space into disjoint polyhedra, where all instances that belong to the same partition receive the same treatment, and (ii) can be converted into an equivalent prescriptive tree with hyperplane splits for interpretability. We demonstrate the flexibility of the P-ReLU network as constraints can be easily incorporated with minor modifications to the architecture. Through experiments, we validate the superior prescriptive accuracy of P-ReLU against competing benchmarks. Lastly, we present examples of interpretable prescriptive trees extracted from trained P-ReLUs using a real-world dataset, for both the unconstrained and constrained scenarios.
SDDM: Score-Decomposed Diffusion Models on Manifolds for Unpaired Image-to-Image Translation
Venue: Conference ICML 2023
Year: 2023

Recent score-based diffusion models (SBDMs) show promising results in unpaired image-to-image translation (I2I). However, existing methods, either energy-based or statistically-based, provide no explicit form of the interfered intermediate generative distributions. This work presents a new score-decomposed diffusion model (SDDM) on manifolds to explicitly optimize the tangled distributions during image generation. SDDM derives manifolds to make the distributions of adjacent time steps separable and decompose the score function or energy guidance into an image ``denoising" part and a content ``refinement" part. To refine the image in the same noise level, we equalize the refinement parts of the score function and energy guidance, which permits multi-objective optimization on the manifold. We also leverage the block adaptive instance normalization module to construct manifolds with lower dimensions but still concentrated with the perturbed reference image. SDDM outperforms existing SBDM-based methods with much fewer diffusion steps on several I2I benchmarks.
Generative Causal Representation Learning for Out-of-Distribution Motion Forecasting
Venue: Conference ICML 2023
Year: 2023

Conventional supervised learning methods typically assume i.i.d samples and are found to be sensitive to out-of-distribution (OOD) data. We propose Generative Causal Representation Learning (GCRL) which leverages causality to facilitate knowledge transfer under distribution shifts. While we evaluate the effectiveness of our proposed method in human trajectory prediction models, GCRL can be applied to other domains as well. First, we propose a novel causal model that explains the generative factors in motion forecasting datasets using features that are common across all environments and with features that are specific to each environment. Selection variables are used to determine which parts of the model can be directly transferred to a new environment without fine-tuning. Second, we propose an end-to-end variational learning paradigm to learn the causal mechanisms that generate observations from features. GCRL is supported by strong theoretical results that imply identifiability of the causal model under certain assumptions. Experimental results on synthetic and real-world motion forecasting datasets show the robustness and effectiveness of our proposed method for knowledge transfer under zero-shot and low-shot settings by substantially outperforming the prior motion forecasting models on out-of-distribution prediction. Our code is available at https://github.com/sshirahmad/GCRL.
A Neural PDE Solver with Temporal Stencil Modeling
Venue: Conference ICML 2023
Year: 2023

Numerical simulation of non-linear partial differential equations plays a crucial role in modeling physical science and engineering phenomena, such as weather, climate, and aerodynamics. Recent Machine Learning (ML) models trained on low-resolution spatio-temporal signals have shown new promises in capturing important dynamics in high-resolution signals, under the condition that the models can effectively recover the missing details. However, this study shows that significant information is often lost in the low-resolution down-sampled features. To address such issues, we propose a new approach, namely Temporal Stencil Modeling (TSM), which combines the strengths of advanced time-series sequence modeling (with the HiPPO features) and state-of-the-art neural PDE solvers (with learnable stencil modeling). TSM aims to recover the lost information from the PDE trajectories and can be regarded as a temporal generalization of classic finite volume methods such as WENO. Our experimental results show that TSM achieves the new state-of-the-art simulation accuracy for 2-D incompressible Navier-Stokes turbulent flows: it significantly outperforms the previously reported best results by 19.9% in terms of the highly-correlated duration time and reduces the inference latency into 80%. We also show a strong generalization ability of the proposed method to various out-of-distribution turbulent flow settings. Our code is available at "https://github.com/Edward-Sun/TSM-PDE".
Feature Expansion for Graph Neural Networks
Venue: Conference ICML 2023
Year: 2023

Graph neural networks aim to learn representations for graph-structured data and show impressive performance, particularly in node classification. Recently, many methods have studied the representations of GNNs from the perspective of optimization goals and spectral graph theory. However, the feature space that dominates representation learning has not been systematically studied in graph neural networks. In this paper, we propose to fill this gap by analyzing the feature space of both spatial and spectral models. We decompose graph neural networks into determined feature spaces and trainable weights, providing the convenience of studying the feature space explicitly using matrix space analysis. In particular, we theoretically find that the feature space tends to be linearly correlated due to repeated aggregations. Motivated by these findings, we propose 1) feature subspaces flattening and 2) structural principal components to expand the feature space. Extensive experiments verify the effectiveness of our proposed more comprehensive feature space, with comparable inference time to the baseline, and demonstrate its efficient convergence capability.
Beyond Exponentially Fast Mixing in Average-Reward Reinforcement Learning via Multi-Level Monte Carlo Actor-Critic
Venue: Conference ICML 2023
Year: 2023

Many existing reinforcement learning (RL) methods employ stochastic gradient iteration on the back end, whose stability hinges upon a hypothesis that the data-generating process mixes exponentially fast with a rate parameter that appears in the step-size selection. Unfortunately, this assumption is violated for large state spaces or settings with sparse rewards, and the mixing time is unknown, making the step size inoperable. In this work, we propose an RL methodology attuned to the mixing time by employing a multi-level Monte Carlo estimator for the critic, the actor, and the average reward embedded within an actor-critic (AC) algorithm. This method, which we call \textbf{M}ulti-level \textbf{A}ctor-\textbf{C}ritic (MAC), is developed especially for infinite-horizon average-reward settings and neither relies on oracle knowledge of the mixing time in its parameter selection nor assumes its exponential decay; it, therefore, is readily applicable to applications with slower mixing times. Nonetheless, it achieves a convergence rate comparable to the state-of-the-art AC algorithms. We experimentally show that these alleviated restrictions on the technical conditions required for stability translate to superior performance in practice for RL problems with sparse rewards.
Adaptive Coordination in Social Embodied Rearrangement
Venue: Conference ICML 2023
Year: 2023

We present the task of "Social Rearrangement", consisting of cooperative everyday tasks like setting up the dinner table, tidying a house or unpacking groceries in a simulated multi-agent environment. In Social Rearrangement, two robots coordinate to complete a long-horizon task, using onboard sensing and egocentric observations, and no privileged information about the environment. We study zero-shot coordination (ZSC) in this task, where an agent collaborates with a new partner, emulating a scenario where a robot collaborates with a new human partner. Prior ZSC approaches struggle to generalize in our complex and visually rich setting, and on further analysis, we find that they fail to generate diverse coordination behaviors at training time. To counter this, we propose Behavior Diversity Play (BDP), a novel ZSC approach that encourages diversity through a discriminability objective. Our results demonstrate that BDP learns adaptive agents that can tackle visual coordination, and zero-shot generalize to new partners in unseen environments, achieving 35% higher success and 32% higher efficiency compared to baselines.
MG-GNN: Multigrid Graph Neural Networks for Learning Multilevel Domain Decomposition Methods
Venue: Conference ICML 2023
Year: 2023

Domain decomposition methods (DDMs) are popular solvers for discretized systems of partial differential equations (PDEs), with one-level and multilevel variants. These solvers rely on several algorithmic and mathematical parameters, prescribing overlap, subdomain boundary conditions, and other properties of the DDM. While some work has been done on optimizing these parameters, it has mostly focused on the one-level setting or special cases such as structured-grid discretizations with regular subdomain construction. In this paper, we propose multigrid graph neural networks (MG-GNN), a novel GNN architecture for learning optimized parameters in two-level DDMs\@. We train MG-GNN using a new unsupervised loss function, enabling effective training on small problems that yields robust performance on unstructured grids that are orders of magnitude larger than those in the training set. We show that MG-GNN outperforms popular hierarchical graph network architectures for this optimization and that our proposed loss function is critical to achieving this improved performance.
Learning Mixtures of Gaussians with Censored Data
Venue: Conference ICML 2023
Year: 2023

We study the problem of learning mixtures of Gaussians with censored data. Statistical learning with censored data is a classical problem, with numerous practical applications, however, finite-sample guarantees for even simple latent variable models such as Gaussian mixtures are missing. Formally, we are given censored data from a mixture of univariate Gaussians $$ \sum_{i=1}^k w_i \mathcal{N}(μ_i,σ^2), $$ i.e. the sample is observed only if it lies inside a set $S$. The goal is to learn the weights $w_i$ and the means $μ_i$. We propose an algorithm that takes only $\frac{1}{\varepsilon^{O(k)}}$ samples to estimate the weights $w_i$ and the means $μ_i$ within $\varepsilon$ error.
Approximation and Estimation Ability of Transformers for Sequence-to-Sequence Functions with Infinite Dimensional Input
Venue: Conference ICML 2023
Year: 2023

Despite the great success of Transformer networks in various applications such as natural language processing and computer vision, their theoretical aspects are not well understood. In this paper, we study the approximation and estimation ability of Transformers as sequence-to-sequence functions with infinite dimensional inputs. Although inputs and outputs are both infinite dimensional, we show that when the target function has anisotropic smoothness, Transformers can avoid the curse of dimensionality due to their feature extraction ability and parameter sharing property. In addition, we show that even if the smoothness changes depending on each input, Transformers can estimate the importance of features for each input and extract important features dynamically. Then, we proved that Transformers achieve similar convergence rate as in the case of the fixed smoothness. Our theoretical results support the practical success of Transformers for high dimensional data.
Learning Neural PDE Solvers with Parameter-Guided Channel Attention
Venue: Conference ICML 2023
Year: 2023

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.
Randomized Gaussian Process Upper Confidence Bound with Tighter Bayesian Regret Bounds
Venue: Conference ICML 2023
Year: 2023

Gaussian process upper confidence bound (GP-UCB) is a theoretically promising approach for black-box optimization; however, the confidence parameter $β$ is considerably large in the theorem and chosen heuristically in practice. Then, randomized GP-UCB (RGP-UCB) uses a randomized confidence parameter, which follows the Gamma distribution, to mitigate the impact of manually specifying $β$. This study first generalizes the regret analysis of RGP-UCB to a wider class of distributions, including the Gamma distribution. Furthermore, we propose improved RGP-UCB (IRGP-UCB) based on a two-parameter exponential distribution, which achieves tighter Bayesian regret bounds. IRGP-UCB does not require an increase in the confidence parameter in terms of the number of iterations, which avoids over-exploration in the later iterations. Finally, we demonstrate the effectiveness of IRGP-UCB through extensive experiments.