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Quanquan Gu

Publications and source records attributed to Quanquan Gu.

At least 109 records · Page 6Linked to original sources
arXiv2024

DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving \textit{de novo} design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both \textit{de novo} design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks.

q-bio.BM↗
arXiv2024

Causal Graph ODE: Continuous Treatment Effect Modeling in Multi-agent Dynamical Systems

Real-world multi-agent systems are often dynamic and continuous, where the agents co-evolve and undergo changes in their trajectories and interactions over time. For example, the COVID-19 transmission in the U.S. can be viewed as a multi-agent system, where states act as agents and daily population movements between them are interactions. Estimating the counterfactual outcomes in such systems enables accurate future predictions and effective decision-making, such as formulating COVID-19 policies. However, existing methods fail to model the continuous dynamic effects of treatments on the outcome, especially when multiple treatments (e.g., "stay-at-home" and "get-vaccine" policies) are applied simultaneously. To tackle this challenge, we propose Causal Graph Ordinary Differential Equations (CAG-ODE), a novel model that captures the continuous interaction among agents using a Graph Neural Network (GNN) as the ODE function. The key innovation of our model is to learn time-dependent representations of treatments and incorporate them into the ODE function, enabling precise predictions of potential outcomes. To mitigate confounding bias, we further propose two domain adversarial learning-based objectives, which enable our model to learn balanced continuous representations that are not affected by treatments or interference. Experiments on two datasets (i.e., COVID-19 and tumor growth) demonstrate the superior performance of our proposed model.

cs.LG↗
arXiv2024

DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design

Designing 3D ligands within a target binding site is a fundamental task in drug discovery. Existing structured-based drug design methods treat all ligand atoms equally, which ignores different roles of atoms in the ligand for drug design and can be less efficient for exploring the large drug-like molecule space. In this paper, inspired by the convention in pharmaceutical practice, we decompose the ligand molecule into two parts, namely arms and scaffold, and propose a new diffusion model, DecompDiff, with decomposed priors over arms and scaffold. In order to facilitate the decomposed generation and improve the properties of the generated molecules, we incorporate both bond diffusion in the model and additional validity guidance in the sampling phase. Extensive experiments on CrossDocked2020 show that our approach achieves state-of-the-art performance in generating high-affinity molecules while maintaining proper molecular properties and conformational stability, with up to -8.39 Avg. Vina Dock score and 24.5 Success Rate. The code is provided at https://github.com/bytedance/DecompDiff

q-bio.BM↗
arXiv2024

Corruption-Robust Offline Reinforcement Learning with General Function Approximation

We investigate the problem of corruption robustness in offline reinforcement learning (RL) with general function approximation, where an adversary can corrupt each sample in the offline dataset, and the corruption level $ζ\geq0$ quantifies the cumulative corruption amount over $n$ episodes and $H$ steps. Our goal is to find a policy that is robust to such corruption and minimizes the suboptimality gap with respect to the optimal policy for the uncorrupted Markov decision processes (MDPs). Drawing inspiration from the uncertainty-weighting technique from the robust online RL setting \citep{he2022nearly,ye2022corruptionrobust}, we design a new uncertainty weight iteration procedure to efficiently compute on batched samples and propose a corruption-robust algorithm for offline RL. Notably, under the assumption of single policy coverage and the knowledge of $ζ$, our proposed algorithm achieves a suboptimality bound that is worsened by an additive factor of $\mathcal{O}(ζ(C(\widehat{\mathcal{F}},μ)n)^{-1})$ due to the corruption. Here $\widehat{\mathcal{F}}$ is the confidence set, and the dataset $\mathcal{Z}_n^H$, and $C(\widehat{\mathcal{F}},μ)$ is a coefficient that depends on $\widehat{\mathcal{F}}$ and the underlying data distribution $μ$. When specialized to linear MDPs, the corruption-dependent error term reduces to $\mathcal{O}(ζd n^{-1})$ with $d$ being the dimension of the feature map, which matches the existing lower bound for corrupted linear MDPs. This suggests that our analysis is tight in terms of the corruption-dependent term.

cs.LG↗
arXiv2024

Self-Play Fine-Tuning of Diffusion Models for Text-to-Image Generation

Fine-tuning Diffusion Models remains an underexplored frontier in generative artificial intelligence (GenAI), especially when compared with the remarkable progress made in fine-tuning Large Language Models (LLMs). While cutting-edge diffusion models such as Stable Diffusion (SD) and SDXL rely on supervised fine-tuning, their performance inevitably plateaus after seeing a certain volume of data. Recently, reinforcement learning (RL) has been employed to fine-tune diffusion models with human preference data, but it requires at least two images ("winner" and "loser" images) for each text prompt. In this paper, we introduce an innovative technique called self-play fine-tuning for diffusion models (SPIN-Diffusion), where the diffusion model engages in competition with its earlier versions, facilitating an iterative self-improvement process. Our approach offers an alternative to conventional supervised fine-tuning and RL strategies, significantly improving both model performance and alignment. Our experiments on the Pick-a-Pic dataset reveal that SPIN-Diffusion outperforms the existing supervised fine-tuning method in aspects of human preference alignment and visual appeal right from its first iteration. By the second iteration, it exceeds the performance of RLHF-based methods across all metrics, achieving these results with less data.

cs.LG↗
arXiv2024

Provably Efficient Representation Selection in Low-rank Markov Decision Processes: From Online to Offline RL

The success of deep reinforcement learning (DRL) lies in its ability to learn a representation that is well-suited for the exploration and exploitation task. To understand how the choice of representation can improve the efficiency of reinforcement learning (RL), we study representation selection for a class of low-rank Markov Decision Processes (MDPs) where the transition kernel can be represented in a bilinear form. We propose an efficient algorithm, called ReLEX, for representation learning in both online and offline RL. Specifically, we show that the online version of ReLEX, called ReLEX-UCB, always performs no worse than the state-of-the-art algorithm without representation selection, and achieves a strictly better constant regret if the representation function class has a "coverage" property over the entire state-action space. For the offline counterpart, ReLEX-LCB, we show that the algorithm can find the optimal policy if the representation class can cover the state-action space and achieves gap-dependent sample complexity. This is the first result with constant sample complexity for representation learning in offline RL.

cs.LG↗
arXiv2024

Optimal Horizon-Free Reward-Free Exploration for Linear Mixture MDPs

We study reward-free reinforcement learning (RL) with linear function approximation, where the agent works in two phases: (1) in the exploration phase, the agent interacts with the environment but cannot access the reward; and (2) in the planning phase, the agent is given a reward function and is expected to find a near-optimal policy based on samples collected in the exploration phase. The sample complexities of existing reward-free algorithms have a polynomial dependence on the planning horizon, which makes them intractable for long planning horizon RL problems. In this paper, we propose a new reward-free algorithm for learning linear mixture Markov decision processes (MDPs), where the transition probability can be parameterized as a linear combination of known feature mappings. At the core of our algorithm is uncertainty-weighted value-targeted regression with exploration-driven pseudo-reward and a high-order moment estimator for the aleatoric and epistemic uncertainties. When the total reward is bounded by $1$, we show that our algorithm only needs to explore $\tilde O( d^2\varepsilon^{-2})$ episodes to find an $\varepsilon$-optimal policy, where $d$ is the dimension of the feature mapping. The sample complexity of our algorithm only has a polylogarithmic dependence on the planning horizon and therefore is "horizon-free". In addition, we provide an $Ω(d^2\varepsilon^{-2})$ sample complexity lower bound, which matches the sample complexity of our algorithm up to logarithmic factors, suggesting that our algorithm is optimal.

cs.LG↗
arXiv2024

Nearly Minimax Optimal Regret for Learning Linear Mixture Stochastic Shortest Path

We study the Stochastic Shortest Path (SSP) problem with a linear mixture transition kernel, where an agent repeatedly interacts with a stochastic environment and seeks to reach certain goal state while minimizing the cumulative cost. Existing works often assume a strictly positive lower bound of the cost function or an upper bound of the expected length for the optimal policy. In this paper, we propose a new algorithm to eliminate these restrictive assumptions. Our algorithm is based on extended value iteration with a fine-grained variance-aware confidence set, where the variance is estimated recursively from high-order moments. Our algorithm achieves an $\tilde{\mathcal O}(dB_*\sqrt{K})$ regret bound, where $d$ is the dimension of the feature mapping in the linear transition kernel, $B_*$ is the upper bound of the total cumulative cost for the optimal policy, and $K$ is the number of episodes. Our regret upper bound matches the $Ω(dB_*\sqrt{K})$ lower bound of linear mixture SSPs in Min et al. (2022), which suggests that our algorithm is nearly minimax optimal.

cs.LG↗
arXiv2024

Corruption-Robust Algorithms with Uncertainty Weighting for Nonlinear Contextual Bandits and Markov Decision Processes

Despite the significant interest and progress in reinforcement learning (RL) problems with adversarial corruption, current works are either confined to the linear setting or lead to an undesired $\tilde{O}(\sqrt{T}ζ)$ regret bound, where $T$ is the number of rounds and $ζ$ is the total amount of corruption. In this paper, we consider the contextual bandit with general function approximation and propose a computationally efficient algorithm to achieve a regret of $\tilde{O}(\sqrt{T}+ζ)$. The proposed algorithm relies on the recently developed uncertainty-weighted least-squares regression from linear contextual bandit and a new weighted estimator of uncertainty for the general function class. In contrast to the existing analysis that heavily relies on the linear structure, we develop a novel technique to control the sum of weighted uncertainty, thus establishing the final regret bounds. We then generalize our algorithm to the episodic MDP setting and first achieve an additive dependence on the corruption level $ζ$ in the scenario of general function approximation. Notably, our algorithms achieve regret bounds either nearly match the performance lower bound or improve the existing methods for all the corruption levels and in both known and unknown $ζ$ cases.

stat.ML↗
arXiv2023

Sparse PCA with Oracle Property

In this paper, we study the estimation of the $k$-dimensional sparse principal subspace of covariance matrix $Σ$ in the high-dimensional setting. We aim to recover the oracle principal subspace solution, i.e., the principal subspace estimator obtained assuming the true support is known a priori. To this end, we propose a family of estimators based on the semidefinite relaxation of sparse PCA with novel regularizations. In particular, under a weak assumption on the magnitude of the population projection matrix, one estimator within this family exactly recovers the true support with high probability, has exact rank-$k$, and attains a $\sqrt{s/n}$ statistical rate of convergence with $s$ being the subspace sparsity level and $n$ the sample size. Compared to existing support recovery results for sparse PCA, our approach does not hinge on the spiked covariance model or the limited correlation condition. As a complement to the first estimator that enjoys the oracle property, we prove that, another estimator within the family achieves a sharper statistical rate of convergence than the standard semidefinite relaxation of sparse PCA, even when the previous assumption on the magnitude of the projection matrix is violated. We validate the theoretical results by numerical experiments on synthetic datasets.

cs.LG↗
arXiv2023

Risk Bounds of Accelerated SGD for Overparameterized Linear Regression

Accelerated stochastic gradient descent (ASGD) is a workhorse in deep learning and often achieves better generalization performance than SGD. However, existing optimization theory can only explain the faster convergence of ASGD, but cannot explain its better generalization. In this paper, we study the generalization of ASGD for overparameterized linear regression, which is possibly the simplest setting of learning with overparameterization. We establish an instance-dependent excess risk bound for ASGD within each eigen-subspace of the data covariance matrix. Our analysis shows that (i) ASGD outperforms SGD in the subspace of small eigenvalues, exhibiting a faster rate of exponential decay for bias error, while in the subspace of large eigenvalues, its bias error decays slower than SGD; and (ii) the variance error of ASGD is always larger than that of SGD. Our result suggests that ASGD can outperform SGD when the difference between the initialization and the true weight vector is mostly confined to the subspace of small eigenvalues. Additionally, when our analysis is specialized to linear regression in the strongly convex setting, it yields a tighter bound for bias error than the best-known result.

cs.LG↗
arXiv2023

Nearly Minimax Optimal Reinforcement Learning for Linear Markov Decision Processes

We study reinforcement learning (RL) with linear function approximation. For episodic time-inhomogeneous linear Markov decision processes (linear MDPs) whose transition probability can be parameterized as a linear function of a given feature mapping, we propose the first computationally efficient algorithm that achieves the nearly minimax optimal regret $\tilde O(d\sqrt{H^3K})$, where $d$ is the dimension of the feature mapping, $H$ is the planning horizon, and $K$ is the number of episodes. Our algorithm is based on a weighted linear regression scheme with a carefully designed weight, which depends on a new variance estimator that (1) directly estimates the variance of the optimal value function, (2) monotonically decreases with respect to the number of episodes to ensure a better estimation accuracy, and (3) uses a rare-switching policy to update the value function estimator to control the complexity of the estimated value function class. Our work provides a complete answer to optimal RL with linear MDPs, and the developed algorithm and theoretical tools may be of independent interest.

cs.LG↗
arXiv2023

Benign Overfitting for Two-layer ReLU Convolutional Neural Networks

Modern deep learning models with great expressive power can be trained to overfit the training data but still generalize well. This phenomenon is referred to as \textit{benign overfitting}. Recently, a few studies have attempted to theoretically understand benign overfitting in neural networks. However, these works are either limited to neural networks with smooth activation functions or to the neural tangent kernel regime. How and when benign overfitting can occur in ReLU neural networks remains an open problem. In this work, we seek to answer this question by establishing algorithm-dependent risk bounds for learning two-layer ReLU convolutional neural networks with label-flipping noise. We show that, under mild conditions, the neural network trained by gradient descent can achieve near-zero training loss and Bayes optimal test risk. Our result also reveals a sharp transition between benign and harmful overfitting under different conditions on data distribution in terms of test risk. Experiments on synthetic data back up our theory.

cs.LG↗
arXiv2023

Robust Learning with Progressive Data Expansion Against Spurious Correlation

While deep learning models have shown remarkable performance in various tasks, they are susceptible to learning non-generalizable spurious features rather than the core features that are genuinely correlated to the true label. In this paper, beyond existing analyses of linear models, we theoretically examine the learning process of a two-layer nonlinear convolutional neural network in the presence of spurious features. Our analysis suggests that imbalanced data groups and easily learnable spurious features can lead to the dominance of spurious features during the learning process. In light of this, we propose a new training algorithm called PDE that efficiently enhances the model's robustness for a better worst-group performance. PDE begins with a group-balanced subset of training data and progressively expands it to facilitate the learning of the core features. Experiments on synthetic and real-world benchmark datasets confirm the superior performance of our method on models such as ResNets and Transformers. On average, our method achieves a 2.8% improvement in worst-group accuracy compared with the state-of-the-art method, while enjoying up to 10x faster training efficiency. Codes are available at https://github.com/uclaml/PDE.

cs.LG↗
arXiv2023

Implicit Bias of Gradient Descent for Two-layer ReLU and Leaky ReLU Networks on Nearly-orthogonal Data

The implicit bias towards solutions with favorable properties is believed to be a key reason why neural networks trained by gradient-based optimization can generalize well. While the implicit bias of gradient flow has been widely studied for homogeneous neural networks (including ReLU and leaky ReLU networks), the implicit bias of gradient descent is currently only understood for smooth neural networks. Therefore, implicit bias in non-smooth neural networks trained by gradient descent remains an open question. In this paper, we aim to answer this question by studying the implicit bias of gradient descent for training two-layer fully connected (leaky) ReLU neural networks. We showed that when the training data are nearly-orthogonal, for leaky ReLU activation function, gradient descent will find a network with a stable rank that converges to $1$, whereas for ReLU activation function, gradient descent will find a neural network with a stable rank that is upper bounded by a constant. Additionally, we show that gradient descent will find a neural network such that all the training data points have the same normalized margin asymptotically. Experiments on both synthetic and real data backup our theoretical findings.

cs.LG↗
arXiv2023

Why Does Sharpness-Aware Minimization Generalize Better Than SGD?

The challenge of overfitting, in which the model memorizes the training data and fails to generalize to test data, has become increasingly significant in the training of large neural networks. To tackle this challenge, Sharpness-Aware Minimization (SAM) has emerged as a promising training method, which can improve the generalization of neural networks even in the presence of label noise. However, a deep understanding of how SAM works, especially in the setting of nonlinear neural networks and classification tasks, remains largely missing. This paper fills this gap by demonstrating why SAM generalizes better than Stochastic Gradient Descent (SGD) for a certain data model and two-layer convolutional ReLU networks. The loss landscape of our studied problem is nonsmooth, thus current explanations for the success of SAM based on the Hessian information are insufficient. Our result explains the benefits of SAM, particularly its ability to prevent noise learning in the early stages, thereby facilitating more effective learning of features. Experiments on both synthetic and real data corroborate our theory.

cs.LG↗
arXiv2023

Borda Regret Minimization for Generalized Linear Dueling Bandits

Dueling bandits are widely used to model preferential feedback prevalent in many applications such as recommendation systems and ranking. In this paper, we study the Borda regret minimization problem for dueling bandits, which aims to identify the item with the highest Borda score while minimizing the cumulative regret. We propose a rich class of generalized linear dueling bandit models, which cover many existing models. We first prove a regret lower bound of order $Ω(d^{2/3} T^{2/3})$ for the Borda regret minimization problem, where $d$ is the dimension of contextual vectors and $T$ is the time horizon. To attain this lower bound, we propose an explore-then-commit type algorithm for the stochastic setting, which has a nearly matching regret upper bound $\tilde{O}(d^{2/3} T^{2/3})$. We also propose an EXP3-type algorithm for the adversarial linear setting, where the underlying model parameter can change at each round. Our algorithm achieves an $\tilde{O}(d^{2/3} T^{2/3})$ regret, which is also optimal. Empirical evaluations on both synthetic data and a simulated real-world environment are conducted to corroborate our theoretical analysis.

cs.LG↗
arXiv2023

Nesterov Meets Optimism: Rate-Optimal Separable Minimax Optimization

We propose a new first-order optimization algorithm -- AcceleratedGradient-OptimisticGradient (AG-OG) Descent Ascent -- for separable convex-concave minimax optimization. The main idea of our algorithm is to carefully leverage the structure of the minimax problem, performing Nesterov acceleration on the individual component and optimistic gradient on the coupling component. Equipped with proper restarting, we show that AG-OG achieves the optimal convergence rate (up to a constant) for a variety of settings, including bilinearly coupled strongly convex-strongly concave minimax optimization (bi-SC-SC), bilinearly coupled convex-strongly concave minimax optimization (bi-C-SC), and bilinear games. We also extend our algorithm to the stochastic setting and achieve the optimal convergence rate in both bi-SC-SC and bi-C-SC settings. AG-OG is the first single-call algorithm with optimal convergence rates in both deterministic and stochastic settings for bilinearly coupled minimax optimization problems.

math.OC↗