OpenRaiser/Intern-Atlas huggingface dataset:
Breaking the Barrier: Enhanced Utility and Robustness in Smoothed DRL Agents
Venue: Conference ICML 2024
Year: 2024

Robustness remains a paramount concern in deep reinforcement learning (DRL), with randomized smoothing emerging as a key technique for enhancing this attribute. However, a notable gap exists in the performance of current smoothed DRL agents, often characterized by significantly low clean rewards and weak robustness. In response to this challenge, our study introduces innovative algorithms aimed at training effective smoothed robust DRL agents. We propose S-DQN and S-PPO, novel approaches that demonstrate remarkable improvements in clean rewards, empirical robustness, and robustness guarantee across standard RL benchmarks. Notably, our S-DQN and S-PPO agents not only significantly outperform existing smoothed agents by an average factor of $2.16\times$ under the strongest attack, but also surpass previous robustly-trained agents by an average factor of $2.13\times$. This represents a significant leap forward in the field. Furthermore, we introduce Smoothed Attack, which is $1.89\times$ more effective in decreasing the rewards of smoothed agents than existing adversarial attacks.
Representing Molecules as Random Walks Over Interpretable Grammars
Venue: Conference ICML 2024
Year: 2024

Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully designed using known substructures. We propose a data-efficient and interpretable model for representing and reasoning over such molecules in terms of graph grammars that explicitly describe the hierarchical design space featuring motifs to be the design basis. We present a novel representation in the form of random walks over the design space, which facilitates both molecule generation and property prediction. We demonstrate clear advantages over existing methods in terms of performance, efficiency, and synthesizability of predicted molecules, and we provide detailed insights into the method's chemical interpretability.
DFA-RAG: Conversational Semantic Router for Large Language Model with Definite Finite Automaton
Venue: Conference ICML 2024
Year: 2024

This paper introduces the retrieval-augmented large language model with Definite Finite Automaton (DFA-RAG), a novel framework designed to enhance the capabilities of conversational agents using large language models (LLMs). Traditional LLMs face challenges in generating regulated and compliant responses in special scenarios with predetermined response guidelines, like emotional support and customer service. Our framework addresses these challenges by embedding a Definite Finite Automaton (DFA), learned from training dialogues, within the LLM. This structured approach acts as a semantic router which enables the LLM to adhere to a deterministic response pathway. The routing is achieved by the retrieval-augmentation generation (RAG) strategy, which carefully selects dialogue examples aligned with the current conversational context. The advantages of DFA-RAG include an interpretable structure through human-readable DFA, context-aware retrieval for responses in conversations, and plug-and-play compatibility with existing LLMs. Extensive benchmarks validate DFA-RAG's effectiveness, indicating its potential as a valuable contribution to the conversational agent.
Constrained Reinforcement Learning Under Model Mismatch
Venue: Conference ICML 2024
Year: 2024

Existing studies on constrained reinforcement learning (RL) may obtain a well-performing policy in the training environment. However, when deployed in a real environment, it may easily violate constraints that were originally satisfied during training because there might be model mismatch between the training and real environments. To address the above challenge, we formulate the problem as constrained RL under model uncertainty, where the goal is to learn a good policy that optimizes the reward and at the same time satisfy the constraint under model mismatch. We develop a Robust Constrained Policy Optimization (RCPO) algorithm, which is the first algorithm that applies to large/continuous state space and has theoretical guarantees on worst-case reward improvement and constraint violation at each iteration during the training. We demonstrate the effectiveness of our algorithm on a set of RL tasks with constraints.
video-SALMONN: Speech-Enhanced Audio-Visual Large Language Models
Venue: Conference ICML 2024
Year: 2024

Speech understanding as an element of the more generic video understanding using audio-visual large language models (av-LLMs) is a crucial yet understudied aspect. This paper proposes video-SALMONN, a single end-to-end av-LLM for video processing, which can understand not only visual frame sequences, audio events and music, but speech as well. To obtain fine-grained temporal information required by speech understanding, while keeping efficient for other video elements, this paper proposes a novel multi-resolution causal Q-Former (MRC Q-Former) structure to connect pre-trained audio-visual encoders and the backbone large language model. Moreover, dedicated training approaches including the diversity loss and the unpaired audio-visual mixed training scheme are proposed to avoid frames or modality dominance. On the introduced speech-audio-visual evaluation benchmark, video-SALMONN achieves more than 25\% absolute accuracy improvements on the video-QA task and over 30\% absolute accuracy improvements on audio-visual QA tasks with human speech. In addition, video-SALMONN demonstrates remarkable video comprehension and reasoning abilities on tasks that are unprecedented by other av-LLMs. Our training code and model checkpoints are available at \texttt{\url{https://github.com/bytedance/SALMONN/}}.
Learning High-Frequency Functions Made Easy with Sinusoidal Positional Encoding
Venue: Conference ICML 2024
Year: 2024

Fourier features based positional encoding (PE) is commonly used in machine learning tasks that involve learning high-frequency features from low-dimensional inputs, such as 3D view synthesis and time series regression with neural tangent kernels. Despite their effectiveness, existing PEs require manual, empirical adjustment of crucial hyperparameters, specifically the Fourier features, tailored to each unique task. Further, PEs face challenges in efficiently learning high-frequency functions, particularly in tasks with limited data. In this paper, we introduce sinusoidal PE (SPE), designed to efficiently learn adaptive frequency features closely aligned with the true underlying function. Our experiments demonstrate that SPE, without hyperparameter tuning, consistently achieves enhanced fidelity and faster training across various tasks, including 3D view synthesis, Text-to-Speech generation, and 1D regression. SPE is implemented as a direct replacement for existing PEs. Its plug-and-play nature lets numerous tasks easily adopt and benefit from SPE.
BBox-Adapter: Lightweight Adapting for Black-Box Large Language Models
Venue: Conference ICML 2024
Year: 2024

Adapting state-of-the-art Large Language Models (LLMs) like GPT-4 and Gemini for specific tasks is challenging. Due to the opacity in their parameters, embeddings, and even output probabilities, existing fine-tuning adaptation methods are inapplicable. Consequently, adapting these black-box LLMs is only possible through their API services, raising concerns about transparency, privacy, and cost. To address these challenges, we introduce BBox-Adapter, a novel lightweight adapter for black-box LLMs. BBox-Adapter distinguishes target and source domain data by treating target data as positive and source data as negative. It employs a ranking-based Noise Contrastive Estimation (NCE) loss to promote the likelihood of target domain data while penalizing that of the source domain. Furthermore, it features an online adaptation mechanism, which incorporates real-time positive data sampling from ground-truth, human, or AI feedback, coupled with negative data from previous adaptations. Extensive experiments demonstrate BBox-Adapter's effectiveness and cost efficiency. It improves model performance by up to 6.77% across diverse tasks and domains, while reducing training and inference costs by 31.30x and 1.84x, respectively.
Learning Latent Dynamic Robust Representations for World Models
Venue: Conference ICML 2024
Year: 2024

Visual Model-Based Reinforcement Learning (MBRL) promises to encapsulate agent's knowledge about the underlying dynamics of the environment, enabling learning a world model as a useful planner. However, top MBRL agents such as Dreamer often struggle with visual pixel-based inputs in the presence of exogenous or irrelevant noise in the observation space, due to failure to capture task-specific features while filtering out irrelevant spatio-temporal details. To tackle this problem, we apply a spatio-temporal masking strategy, a bisimulation principle, combined with latent reconstruction, to capture endogenous task-specific aspects of the environment for world models, effectively eliminating non-essential information. Joint training of representations, dynamics, and policy often leads to instabilities. To further address this issue, we develop a Hybrid Recurrent State-Space Model (HRSSM) structure, enhancing state representation robustness for effective policy learning. Our empirical evaluation demonstrates significant performance improvements over existing methods in a range of visually complex control tasks such as Maniskill \cite{gu2023maniskill2} with exogenous distractors from the Matterport environment. Our code is avaliable at https://github.com/bit1029public/HRSSM.
Interpretable Deep Clustering for Tabular Data
Venue: Conference ICML 2024
Year: 2024

Clustering is a fundamental learning task widely used as a first step in data analysis. For example, biologists use cluster assignments to analyze genome sequences, medical records, or images. Since downstream analysis is typically performed at the cluster level, practitioners seek reliable and interpretable clustering models. We propose a new deep-learning framework for general domain tabular data that predicts interpretable cluster assignments at the instance and cluster levels. First, we present a self-supervised procedure to identify the subset of the most informative features from each data point. Then, we design a model that predicts cluster assignments and a gate matrix that provides cluster-level feature selection. Overall, our model provides cluster assignments with an indication of the driving feature for each sample and each cluster. We show that the proposed method can reliably predict cluster assignments in biological, text, image, and physics tabular datasets. Furthermore, using previously proposed metrics, we verify that our model leads to interpretable results at a sample and cluster level. Our code is available at https://github.com/jsvir/idc.
A Minimaximalist Approach to Reinforcement Learning from Human Feedback
Venue: Conference ICML 2024
Year: 2024

We present Self-Play Preference Optimization (SPO), an algorithm for reinforcement learning from human feedback. Our approach is minimalist in that it does not require training a reward model nor unstable adversarial training and is therefore rather simple to implement. Our approach is maximalist in that it provably handles non-Markovian, intransitive, and stochastic preferences while being robust to the compounding errors that plague offline approaches to sequential prediction. To achieve the preceding qualities, we build upon the concept of a Minimax Winner (MW), a notion of preference aggregation from the social choice theory literature that frames learning from preferences as a zero-sum game between two policies. By leveraging the symmetry of this game, we prove that rather than using the traditional technique of dueling two policies to compute the MW, we can simply have a single agent play against itself while maintaining strong convergence guarantees. Practically, this corresponds to sampling multiple trajectories from a policy, asking a preference or teacher model to compare them, and then using the proportion of wins as the reward for a particular trajectory. We demonstrate that on a suite of continuous control tasks, we are able to learn significantly more efficiently than reward-model based approaches while maintaining robustness to the intransitive and stochastic preferences that frequently occur in practice when aggregating human judgments.
Fast Sampling-Based Sketches for Tensors
Venue: Conference ICML 2024
Year: 2024

We introduce a new approach for applying sampling-based sketches to two and three mode tensors. We illustrate our technique to construct sketches for the classical problems of $\ell_0$ sampling and producing $\ell_1$ embeddings. In both settings we achieve sketches that can be applied to a rank one tensor in $(\mathbb{R}^d)^{\otimes q}$ (for $q=2,3$) in time scaling with $d$ rather than $d^2$ or $d^3$. Our main idea is a particular sampling construction based on fast convolution which allows us to quickly compute sums over sufficiently random subsets of tensor entries.
Sample Complexity Bounds for Estimating Probability Divergences under Invariances
Venue: Conference ICML 2024
Year: 2024

Group-invariant probability distributions appear in many data-generative models in machine learning, such as graphs, point clouds, and images. In practice, one often needs to estimate divergences between such distributions. In this work, we study how the inherent invariances, with respect to any smooth action of a Lie group on a manifold, improve sample complexity when estimating the 1-Wasserstein distance, the Sobolev Integral Probability Metrics (Sobolev IPMs), the Maximum Mean Discrepancy (MMD), and also the complexity of the density estimation problem (in the $L^2$ and $L^\infty$ distance). Our results indicate a two-fold gain: (1) reducing the sample complexity by a multiplicative factor corresponding to the group size (for finite groups) or the normalized volume of the quotient space (for groups of positive dimension); (2) improving the exponent in the convergence rate (for groups of positive dimension). These results are completely new for groups of positive dimension and extend recent bounds for finite group actions.
A Universal Class of Sharpness-Aware Minimization Algorithms
Venue: Conference ICML 2024
Year: 2024

Recently, there has been a surge in interest in developing optimization algorithms for overparameterized models as achieving generalization is believed to require algorithms with suitable biases. This interest centers on minimizing sharpness of the original loss function; the Sharpness-Aware Minimization (SAM) algorithm has proven effective. However, most literature only considers a few sharpness measures, such as the maximum eigenvalue or trace of the training loss Hessian, which may not yield meaningful insights for non-convex optimization scenarios like neural networks. Additionally, many sharpness measures are sensitive to parameter invariances in neural networks, magnifying significantly under rescaling parameters. Motivated by these challenges, we introduce a new class of sharpness measures in this paper, leading to new sharpness-aware objective functions. We prove that these measures are \textit{universally expressive}, allowing any function of the training loss Hessian matrix to be represented by appropriate hyperparameters. Furthermore, we show that the proposed objective functions explicitly bias towards minimizing their corresponding sharpness measures, and how they allow meaningful applications to models with parameter invariances (such as scale-invariances). Finally, as instances of our proposed general framework, we present \textit{Frob-SAM} and \textit{Det-SAM}, which are specifically designed to minimize the Frobenius norm and the determinant of the Hessian of the training loss, respectively. We also demonstrate the advantages of our general framework through extensive experiments.
Encodings for Prediction-based Neural Architecture Search
Venue: Conference ICML 2024
Year: 2024

Predictor-based methods have substantially enhanced Neural Architecture Search (NAS) optimization. The efficacy of these predictors is largely influenced by the method of encoding neural network architectures. While traditional encodings used an adjacency matrix describing the graph structure of a neural network, novel encodings embrace a variety of approaches from unsupervised pretraining of latent representations to vectors of zero-cost proxies. In this paper, we categorize and investigate neural encodings from three main types: structural, learned, and score-based. Furthermore, we extend these encodings and introduce \textit{unified encodings}, that extend NAS predictors to multiple search spaces. Our analysis draws from experiments conducted on over 1.5 million neural network architectures on NAS spaces such as NASBench-101 (NB101), NB201, NB301, Network Design Spaces (NDS), and TransNASBench-101. Building on our study, we present our predictor \textbf{FLAN}: \textbf{Fl}ow \textbf{A}ttention for \textbf{N}AS. FLAN integrates critical insights on predictor design, transfer learning, and \textit{unified encodings} to enable more than an order of magnitude cost reduction for training NAS accuracy predictors. Our implementation and encodings for all neural networks are open-sourced at \href{https://github.com/abdelfattah-lab/flan_nas}{https://github.com/abdelfattah-lab/flan\_nas}.
Preference Fine-Tuning of LLMs Should Leverage Suboptimal, On-Policy Data
Venue: Conference ICML 2024
Year: 2024

Learning from preference labels plays a crucial role in fine-tuning large language models. There are several distinct approaches for preference fine-tuning, including supervised learning, on-policy reinforcement learning (RL), and contrastive learning. Different methods come with different implementation tradeoffs and performance differences, and existing empirical findings present different conclusions, for instance, some results show that online RL is quite important to attain good fine-tuning results, while others find (offline) contrastive or even purely supervised methods sufficient. This raises a natural question: what kind of approaches are important for fine-tuning with preference data and why? In this paper, we answer this question by performing a rigorous analysis of a number of fine-tuning techniques on didactic and full-scale LLM problems. Our main finding is that, in general, approaches that use on-policy sampling or attempt to push down the likelihood on certain responses (i.e., employ a "negative gradient") outperform offline and maximum likelihood objectives. We conceptualize our insights and unify methods that use on-policy sampling or negative gradient under a notion of mode-seeking objectives for categorical distributions. Mode-seeking objectives are able to alter probability mass on specific bins of a categorical distribution at a fast rate compared to maximum likelihood, allowing them to relocate masses across bins more effectively. Our analysis prescribes actionable insights for preference fine-tuning of LLMs and informs how data should be collected for maximal improvement.
Mean-field Analysis on Two-layer Neural Networks from a Kernel Perspective
Venue: Conference ICML 2024
Year: 2024

In this paper, we study the feature learning ability of two-layer neural networks in the mean-field regime through the lens of kernel methods. To focus on the dynamics of the kernel induced by the first layer, we utilize a two-timescale limit, where the second layer moves much faster than the first layer. In this limit, the learning problem is reduced to the minimization problem over the intrinsic kernel. Then, we show the global convergence of the mean-field Langevin dynamics and derive time and particle discretization error. We also demonstrate that two-layer neural networks can learn a union of multiple reproducing kernel Hilbert spaces more efficiently than any kernel methods, and neural networks acquire data-dependent kernel which aligns with the target function. In addition, we develop a label noise procedure, which converges to the global optimum and show that the degrees of freedom appears as an implicit regularization.
Posterior Sampling-Based Bayesian Optimization with Tighter Bayesian Regret Bounds
Venue: Conference ICML 2024
Year: 2024

Among various acquisition functions (AFs) in Bayesian optimization (BO), Gaussian process upper confidence bound (GP-UCB) and Thompson sampling (TS) are well-known options with established theoretical properties regarding Bayesian cumulative regret (BCR). Recently, it has been shown that a randomized variant of GP-UCB achieves a tighter BCR bound compared with GP-UCB, which we call the tighter BCR bound for brevity. Inspired by this study, this paper first shows that TS achieves the tighter BCR bound. On the other hand, GP-UCB and TS often practically suffer from manual hyperparameter tuning and over-exploration issues, respectively. Therefore, we analyze yet another AF called a probability of improvement from the maximum of a sample path (PIMS). We show that PIMS achieves the tighter BCR bound and avoids the hyperparameter tuning, unlike GP-UCB. Furthermore, we demonstrate a wide range of experiments, focusing on the effectiveness of PIMS that mitigates the practical issues of GP-UCB and TS.
Community-Invariant Graph Contrastive Learning
Venue: Conference ICML 2024
Year: 2024

Graph augmentation has received great attention in recent years for graph contrastive learning (GCL) to learn well-generalized node/graph representations. However, mainstream GCL methods often favor randomly disrupting graphs for augmentation, which shows limited generalization and inevitably leads to the corruption of high-level graph information, i.e., the graph community. Moreover, current knowledge-based graph augmentation methods can only focus on either topology or node features, causing the model to lack robustness against various types of noise. To address these limitations, this research investigated the role of the graph community in graph augmentation and figured out its crucial advantage for learnable graph augmentation. Based on our observations, we propose a community-invariant GCL framework to maintain graph community structure during learnable graph augmentation. By maximizing the spectral changes, this framework unifies the constraints of both topology and feature augmentation, enhancing the model's robustness. Empirical evidence on 21 benchmark datasets demonstrates the exclusive merits of our framework. Code is released on Github (https://github.com/ShiyinTan/CI-GCL.git).
Fourier Controller Networks for Real-Time Decision-Making in Embodied Learning
Venue: Conference ICML 2024
Year: 2024

Transformer has shown promise in reinforcement learning to model time-varying features for obtaining generalized low-level robot policies on diverse robotics datasets in embodied learning. However, it still suffers from the issues of low data efficiency and high inference latency. In this paper, we propose to investigate the task from a new perspective of the frequency domain. We first observe that the energy density in the frequency domain of a robot's trajectory is mainly concentrated in the low-frequency part. Then, we present the Fourier Controller Network (FCNet), a new network that uses Short-Time Fourier Transform (STFT) to extract and encode time-varying features through frequency domain interpolation. In order to do real-time decision-making, we further adopt FFT and Sliding DFT methods in the model architecture to achieve parallel training and efficient recurrent inference. Extensive results in both simulated (e.g., D4RL) and real-world environments (e.g., robot locomotion) demonstrate FCNet's substantial efficiency and effectiveness over existing methods such as Transformer, e.g., FCNet outperforms Transformer on multi-environmental robotics datasets of all types of sizes (from 1.9M to 120M). The project page and code can be found https://thkkk.github.io/fcnet.