OpenRaiser/Intern-Atlas huggingface dataset:
Less is More: on the Over-Globalizing Problem in Graph Transformers
Venue: Conference ICML 2024
Year: 2024

Graph Transformer, due to its global attention mechanism, has emerged as a new tool in dealing with graph-structured data. It is well recognized that the global attention mechanism considers a wider receptive field in a fully connected graph, leading many to believe that useful information can be extracted from all the nodes. In this paper, we challenge this belief: does the globalizing property always benefit Graph Transformers? We reveal the over-globalizing problem in Graph Transformer by presenting both empirical evidence and theoretical analysis, i.e., the current attention mechanism overly focuses on those distant nodes, while the near nodes, which actually contain most of the useful information, are relatively weakened. Then we propose a novel Bi-Level Global Graph Transformer with Collaborative Training (CoBFormer), including the inter-cluster and intra-cluster Transformers, to prevent the over-globalizing problem while keeping the ability to extract valuable information from distant nodes. Moreover, the collaborative training is proposed to improve the model's generalization ability with a theoretical guarantee. Extensive experiments on various graphs well validate the effectiveness of our proposed CoBFormer.
Federated Neuro-Symbolic Learning
Venue: Conference ICML 2024
Year: 2024

Neuro-symbolic learning (NSL) models complex symbolic rule patterns into latent variable distributions by neural networks, which reduces rule search space and generates unseen rules to improve downstream task performance. Centralized NSL learning involves directly acquiring data from downstream tasks, which is not feasible for federated learning (FL). To address this limitation, we shift the focus from such a one-to-one interactive neuro-symbolic paradigm to one-to-many Federated Neuro-Symbolic Learning framework (FedNSL) with latent variables as the FL communication medium. Built on the basis of our novel reformulation of the NSL theory, FedNSL is capable of identifying and addressing rule distribution heterogeneity through a simple and effective Kullback-Leibler (KL) divergence constraint on rule distribution applicable under the FL setting. It further theoretically adjusts variational expectation maximization (V-EM) to reduce the rule search space across domains. This is the first incorporation of distribution-coupled bilevel optimization into FL. Extensive experiments based on both synthetic and real-world data demonstrate significant advantages of FedNSL compared to five state-of-the-art methods. It outperforms the best baseline by 17% and 29% in terms of unbalanced average training accuracy and unseen average testing accuracy, respectively.
HelmFluid: Learning Helmholtz Dynamics for Interpretable Fluid Prediction
Venue: Conference ICML 2024
Year: 2024

Fluid prediction is a long-standing challenge due to the intrinsic high-dimensional non-linear dynamics. Previous methods usually utilize the non-linear modeling capability of deep models to directly estimate velocity fields for future prediction. However, skipping over inherent physical properties but directly learning superficial velocity fields will overwhelm the model from generating precise or physics-reliable results. In this paper, we propose the HelmFluid toward an accurate and interpretable predictor for fluid. Inspired by the Helmholtz theorem, we design a HelmDynamics block to learn Helmholtz dynamics, which decomposes fluid dynamics into more solvable curl-free and divergence-free parts, physically corresponding to potential and stream functions of fluid. By embedding the HelmDynamics block into a Multiscale Multihead Integral Architecture, HelmFluid can integrate learned Helmholtz dynamics along temporal dimension in multiple spatial scales to yield future fluid. Compared with previous velocity estimating methods, HelmFluid is faithfully derived from Helmholtz theorem and ravels out complex fluid dynamics with physically interpretable evidence. Experimentally, HelmFluid achieves consistent state-of-the-art in both numerical simulated and real-world observed benchmarks, even for scenarios with complex boundaries.
SpikeLM: Towards General Spike-Driven Language Modeling via Elastic Bi-Spiking Mechanisms
Venue: Conference ICML 2024
Year: 2024

Towards energy-efficient artificial intelligence similar to the human brain, the bio-inspired spiking neural networks (SNNs) have advantages of biological plausibility, event-driven sparsity, and binary activation. Recently, large-scale language models exhibit promising generalization capability, making it a valuable issue to explore more general spike-driven models. However, the binary spikes in existing SNNs fail to encode adequate semantic information, placing technological challenges for generalization. This work proposes the first fully spiking mechanism for general language tasks, including both discriminative and generative ones. Different from previous spikes with {0,1} levels, we propose a more general spike formulation with bi-directional, elastic amplitude, and elastic frequency encoding, while still maintaining the addition nature of SNNs. In a single time step, the spike is enhanced by direction and amplitude information; in spike frequency, a strategy to control spike firing rate is well designed. We plug this elastic bi-spiking mechanism in language modeling, named SpikeLM. It is the first time to handle general language tasks with fully spike-driven models, which achieve much higher accuracy than previously possible. SpikeLM also greatly bridges the performance gap between SNNs and ANNs in language modeling. Our code is available at https://github.com/Xingrun-Xing/SpikeLM.
Provably Efficient Reinforcement Learning for Adversarial Restless Multi-Armed Bandits with Unknown Transitions and Bandit Feedback
Venue: Conference ICML 2024
Year: 2024

Restless multi-armed bandits (RMAB) play a central role in modeling sequential decision making problems under an instantaneous activation constraint that at most B arms can be activated at any decision epoch. Each restless arm is endowed with a state that evolves independently according to a Markov decision process regardless of being activated or not. In this paper, we consider the task of learning in episodic RMAB with unknown transition functions and adversarial rewards, which can change arbitrarily across episodes. Further, we consider a challenging but natural bandit feedback setting that only adversarial rewards of activated arms are revealed to the decision maker (DM). The goal of the DM is to maximize its total adversarial rewards during the learning process while the instantaneous activation constraint must be satisfied in each decision epoch. We develop a novel reinforcement learning algorithm with two key contributors: a novel biased adversarial reward estimator to deal with bandit feedback and unknown transitions, and a low-complexity index policy to satisfy the instantaneous activation constraint. We show $\tilde{\mathcal{O}}(H\sqrt{T})$ regret bound for our algorithm, where $T$ is the number of episodes and $H$ is the episode length. To our best knowledge, this is the first algorithm to ensure $\tilde{\mathcal{O}}(\sqrt{T})$ regret for adversarial RMAB in our considered challenging settings.
Adaptive Hierarchical Certification for Segmentation using Randomized Smoothing
Venue: Conference ICML 2024
Year: 2024

Certification for machine learning is proving that no adversarial sample can evade a model within a range under certain conditions, a necessity for safety-critical domains. Common certification methods for segmentation use a flat set of fine-grained classes, leading to high abstain rates due to model uncertainty across many classes. We propose a novel, more practical setting, which certifies pixels within a multi-level hierarchy, and adaptively relaxes the certification to a coarser level for unstable components classic methods would abstain from, effectively lowering the abstain rate whilst providing more certified semantically meaningful information. We mathematically formulate the problem setup, introduce an adaptive hierarchical certification algorithm and prove the correctness of its guarantees. Since certified accuracy does not take the loss of information into account for coarser classes, we introduce the Certified Information Gain ($\mathrm{CIG}$) metric, which is proportional to the class granularity level. Our extensive experiments on the datasets Cityscapes, PASCAL-Context, ACDC and COCO-Stuff demonstrate that our adaptive algorithm achieves a higher $\mathrm{CIG}$ and lower abstain rate compared to the current state-of-the-art certification method. Our code can be found here: https://github.com/AlaaAnani/adaptive-certify.
Distilling Morphology-Conditioned Hypernetworks for Efficient Universal Morphology Control
Venue: Conference ICML 2024
Year: 2024

Learning a universal policy across different robot morphologies can significantly improve learning efficiency and enable zero-shot generalization to unseen morphologies. However, learning a highly performant universal policy requires sophisticated architectures like transformers (TF) that have larger memory and computational cost than simpler multi-layer perceptrons (MLP). To achieve both good performance like TF and high efficiency like MLP at inference time, we propose HyperDistill, which consists of: (1) A morphology-conditioned hypernetwork (HN) that generates robot-wise MLP policies, and (2) A policy distillation approach that is essential for successful training. We show that on UNIMAL, a benchmark with hundreds of diverse morphologies, HyperDistill performs as well as a universal TF teacher policy on both training and unseen test robots, but reduces model size by 6-14 times, and computational cost by 67-160 times in different environments. Our analysis attributes the efficiency advantage of HyperDistill at inference time to knowledge decoupling, i.e., the ability to decouple inter-task and intra-task knowledge, a general principle that could also be applied to improve inference efficiency in other domains.
Stochastic Bandits with ReLU Neural Networks
Venue: Conference ICML 2024
Year: 2024

We study the stochastic bandit problem with ReLU neural network structure. We show that a $\tilde{O}(\sqrt{T})$ regret guarantee is achievable by considering bandits with one-layer ReLU neural networks; to the best of our knowledge, our work is the first to achieve such a guarantee. In this specific setting, we propose an OFU-ReLU algorithm that can achieve this upper bound. The algorithm first explores randomly until it reaches a linear regime, and then implements a UCB-type linear bandit algorithm to balance exploration and exploitation. Our key insight is that we can exploit the piecewise linear structure of ReLU activations and convert the problem into a linear bandit in a transformed feature space, once we learn the parameters of ReLU relatively accurately during the exploration stage. To remove dependence on model parameters, we design an OFU-ReLU+ algorithm based on a batching strategy, which can provide the same theoretical guarantee.
Reprompting: Automated Chain-of-Thought Prompt Inference Through Gibbs Sampling
Venue: Conference ICML 2024
Year: 2024

We introduce Reprompting, an iterative sampling algorithm that automatically learns the Chain-of-Thought (CoT) recipes for a given task without human intervention. Through Gibbs sampling, Reprompting infers the CoT recipes that work consistently well for a set of training samples by iteratively sampling new recipes using previously sampled recipes as parent prompts to solve other training problems. We conduct extensive experiments on 20 challenging reasoning tasks. Results show that Reprompting outperforms human-written CoT prompts substantially by +9.4 points on average. It also achieves consistently better performance than the state-of-the-art prompt optimization and decoding algorithms.
DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete Latents
Venue: Conference ICML 2024
Year: 2024

Diffusion models (DMs) have revolutionized generative learning. They utilize a diffusion process to encode data into a simple Gaussian distribution. However, encoding a complex, potentially multimodal data distribution into a single continuous Gaussian distribution arguably represents an unnecessarily challenging learning problem. We propose Discrete-Continuous Latent Variable Diffusion Models (DisCo-Diff) to simplify this task by introducing complementary discrete latent variables. We augment DMs with learnable discrete latents, inferred with an encoder, and train DM and encoder end-to-end. DisCo-Diff does not rely on pre-trained networks, making the framework universally applicable. The discrete latents significantly simplify learning the DM's complex noise-to-data mapping by reducing the curvature of the DM's generative ODE. An additional autoregressive transformer models the distribution of the discrete latents, a simple step because DisCo-Diff requires only few discrete variables with small codebooks. We validate DisCo-Diff on toy data, several image synthesis tasks as well as molecular docking, and find that introducing discrete latents consistently improves model performance. For example, DisCo-Diff achieves state-of-the-art FID scores on class-conditioned ImageNet-64/128 datasets with ODE sampler.
Adapting Static Fairness to Sequential Decision-Making: Bias Mitigation Strategies towards Equal Long-term Benefit Rate
Venue: Conference ICML 2024
Year: 2024

Decisions made by machine learning models can have lasting impacts, making long-term fairness a critical consideration. It has been observed that ignoring the long-term effect and directly applying fairness criterion in static settings can actually worsen bias over time. To address biases in sequential decision-making, we introduce a long-term fairness concept named Equal Long-term Benefit Rate (ELBERT). This concept is seamlessly integrated into a Markov Decision Process (MDP) to consider the future effects of actions on long-term fairness, thus providing a unified framework for fair sequential decision-making problems. ELBERT effectively addresses the temporal discrimination issues found in previous long-term fairness notions. Additionally, we demonstrate that the policy gradient of Long-term Benefit Rate can be analytically simplified to standard policy gradients. This simplification makes conventional policy optimization methods viable for reducing bias, leading to our bias mitigation approach ELBERT-PO. Extensive experiments across various diverse sequential decision-making environments consistently reveal that ELBERT-PO significantly diminishes bias while maintaining high utility. Code is available at https://github.com/umd-huang-lab/ELBERT.
Is DPO Superior to PPO for LLM Alignment? A Comprehensive Study
Venue: Conference ICML 2024
Year: 2024

Reinforcement Learning from Human Feedback (RLHF) is currently the most widely used method to align large language models (LLMs) with human preferences. Existing RLHF methods can be roughly categorized as either reward-based or reward-free. Novel applications such as ChatGPT and Claude leverage reward-based methods that first learn a reward model and apply actor-critic algorithms, such as Proximal Policy Optimization (PPO). However, in academic benchmarks, state-of-the-art results are often achieved via reward-free methods, such as Direct Preference Optimization (DPO). Is DPO truly superior to PPO? Why does PPO perform poorly on these benchmarks? In this paper, we first conduct both theoretical and empirical studies on the algorithmic properties of DPO and show that DPO may have fundamental limitations. Moreover, we also comprehensively examine PPO and reveal the key factors for the best performances of PPO in fine-tuning LLMs. Finally, we benchmark DPO and PPO across a collection of RLHF testbeds, ranging from dialogue to code generation. Experiment results demonstrate that PPO is able to surpass other alignment methods in all cases and achieve state-of-the-art results in challenging code competitions. Our code is publicly available at https://github.com/openpsi-project/ReaLHF.
BiSHop: Bi-Directional Cellular Learning for Tabular Data with Generalized Sparse Modern Hopfield Model
Venue: Conference ICML 2024
Year: 2024

We introduce the \textbf{B}i-Directional \textbf{S}parse \textbf{Hop}field Network (\textbf{BiSHop}), a novel end-to-end framework for deep tabular learning. BiSHop handles the two major challenges of deep tabular learning: non-rotationally invariant data structure and feature sparsity in tabular data. Our key motivation comes from the recent established connection between associative memory and attention mechanisms. Consequently, BiSHop uses a dual-component approach, sequentially processing data both column-wise and row-wise through two interconnected directional learning modules. Computationally, these modules house layers of generalized sparse modern Hopfield layers, a sparse extension of the modern Hopfield model with adaptable sparsity. Methodologically, BiSHop facilitates multi-scale representation learning, capturing both intra-feature and inter-feature interactions, with adaptive sparsity at each scale. Empirically, through experiments on diverse real-world datasets, we demonstrate that BiSHop surpasses current SOTA methods with significantly less HPO runs, marking it a robust solution for deep tabular learning.
Equivariant Graph Neural Operator for Modeling 3D Dynamics
Venue: Conference ICML 2024
Year: 2024

Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved good success by learning graph neural networks to model spatial interactions. However, these approaches do not faithfully capture temporal correlations since they only model next-step predictions. In this work, we propose Equivariant Graph Neural Operator (EGNO), a novel and principled method that directly models dynamics as trajectories instead of just next-step prediction. Different from existing methods, EGNO explicitly learns the temporal evolution of 3D dynamics where we formulate the dynamics as a function over time and learn neural operators to approximate it. To capture the temporal correlations while keeping the intrinsic SE(3)-equivariance, we develop equivariant temporal convolutions parameterized in the Fourier space and build EGNO by stacking the Fourier layers over equivariant networks. EGNO is the first operator learning framework that is capable of modeling solution dynamics functions over time while retaining 3D equivariance. Comprehensive experiments in multiple domains, including particle simulations, human motion capture, and molecular dynamics, demonstrate the significantly superior performance of EGNO against existing methods, thanks to the equivariant temporal modeling. Our code is available at https://github.com/MinkaiXu/egno.
Low-Rank Similarity Mining for Multimodal Dataset Distillation
Venue: Conference ICML 2024
Year: 2024

Though dataset distillation has witnessed rapid development in recent years, the distillation of multimodal data, e.g., image-text pairs, poses unique and under-explored challenges. Unlike unimodal data, image-text contrastive learning (ITC) data lack inherent categorization and should instead place greater emphasis on modality correspondence. In this work, we propose Low-Rank Similarity Mining (LoRS) for multimodal dataset distillation, that concurrently distills a ground truth similarity matrix with image-text pairs, and leverages low-rank factorization for efficiency and scalability. The proposed approach brings significant improvement to the existing algorithms, marking a significant contribution to the field of visual-language dataset distillation. We advocate adopting LoRS as a foundational synthetic data setup for image-text dataset distillation. Our code is available at https://github.com/silicx/LoRS_Distill.
Prompt-guided Precise Audio Editing with Diffusion Models
Venue: Conference ICML 2024
Year: 2024

Audio editing involves the arbitrary manipulation of audio content through precise control. Although text-guided diffusion models have made significant advancements in text-to-audio generation, they still face challenges in finding a flexible and precise way to modify target events within an audio track. We present a novel approach, referred to as PPAE, which serves as a general module for diffusion models and enables precise audio editing. The editing is based on the input textual prompt only and is entirely training-free. We exploit the cross-attention maps of diffusion models to facilitate accurate local editing and employ a hierarchical local-global pipeline to ensure a smoother editing process. Experimental results highlight the effectiveness of our method in various editing tasks.
Contrastive Preference Optimization: Pushing the Boundaries of LLM Performance in Machine Translation
Venue: Conference ICML 2024
Year: 2024

Moderate-sized large language models (LLMs) -- those with 7B or 13B parameters -- exhibit promising machine translation (MT) performance. However, even the top-performing 13B LLM-based translation models, like ALMA, does not match the performance of state-of-the-art conventional encoder-decoder translation models or larger-scale LLMs such as GPT-4. In this study, we bridge this performance gap. We first assess the shortcomings of supervised fine-tuning for LLMs in the MT task, emphasizing the quality issues present in the reference data, despite being human-generated. Then, in contrast to SFT which mimics reference translations, we introduce Contrastive Preference Optimization (CPO), a novel approach that trains models to avoid generating adequate but not perfect translations. Applying CPO to ALMA models with only 22K parallel sentences and 12M parameters yields significant improvements. The resulting model, called ALMA-R, can match or exceed the performance of the WMT competition winners and GPT-4 on WMT'21, WMT'22 and WMT'23 test datasets.
Principled Preferential Bayesian Optimization
Venue: Conference ICML 2024
Year: 2024

We study the problem of preferential Bayesian optimization (BO), where we aim to optimize a black-box function with only preference feedback over a pair of candidate solutions. Inspired by the likelihood ratio idea, we construct a confidence set of the black-box function using only the preference feedback. An optimistic algorithm with an efficient computational method is then developed to solve the problem, which enjoys an information-theoretic bound on the total cumulative regret, a first-of-its-kind for preferential BO. This bound further allows us to design a scheme to report an estimated best solution, with a guaranteed convergence rate. Experimental results on sampled instances from Gaussian processes, standard test functions, and a thermal comfort optimization problem all show that our method stably achieves better or competitive performance as compared to the existing state-of-the-art heuristics, which, however, do not have theoretical guarantees on regret bounds or convergence.