相关论文: Fine-tuning Pocket-Aware Diffusion Models via Deno…

We introduce Diffusion Policy Policy Optimization, DPPO, an algorithmic framework including best practices for fine-tuning diffusion-based policies (e.g. Diffusion Policy) in continuous control and robot learning tasks using the policy…

Direct Preference Optimization (DPO) has emerged as a predominant alignment method for diffusion models, facilitating off-policy training without explicit reward modeling. However, its reliance on large-scale, high-quality human preference…

Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design),…

Fine-tuning diffusion policies with reinforcement learning (RL) presents significant challenges. The long denoising sequence for each action prediction impedes effective reward propagation. Moreover, standard RL methods require millions of…

The incorporation of online reinforcement learning (RL) into diffusion and flow-based generative models has recently gained attention as a powerful paradigm for aligning model behavior with human preferences. By leveraging stochastic…

Generative modeling of discrete data underlies important applications spanning text-based agents like ChatGPT to the design of the very building blocks of life in protein sequences. However, application domains need to exert control over…

Direct preference optimization (DPO) methods have shown strong potential in aligning text-to-image diffusion models with human preferences by training on paired comparisons. These methods improve training stability by avoiding the REINFORCE…

Masked diffusion models (MDMs) have recently emerged as a novel framework for language modeling. MDMs generate sentences by iteratively denoising masked sequences, filling in [MASK] tokens step by step. Although MDMs support any-order…

Reinforcement learning (RL) has emerged as a powerful tool for aligning diffusion models with human preferences, typically by optimizing a single reward function under a KL regularization constraint. In practice, however, human preferences…

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods leverage structural data of drugs in complex with their protein…

Visual reinforcement learning agents typically face serious performance declines in real-world applications caused by visual distractions. Existing methods rely on fine-tuning the policy's representations with hand-crafted augmentations. In…

Optimizing discrete diffusion model (DDM) with rewards remains a challenge: the non-autoregressive paradigm makes importance sampling intractable and rollout complex, puzzling reinforcement learning methods such as Group Relative Policy…

The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. Here, we propose an in-silico approach for the $\textit{de…

Reinforcement learning (RL)-based fine-tuning has emerged as a powerful approach for aligning diffusion models with black-box objectives. Proximal policy optimization (PPO) is a popular choice of method for policy optimization. While…

Diffusion models have achieved state-of-the-art performance across multiple domains, with recent advancements extending their applicability to discrete data. However, aligning discrete diffusion models with task-specific preferences remains…

Backpropagation-based approaches aim to align diffusion models with reward functions through end-to-end backpropagation of the reward gradient within the denoising chain, offering a promising perspective. However, due to the computational…

Predicting drug-target affinity is fundamental to virtual screening and lead optimization. However, existing deep models often suffer from representation collapse in stringent cold-start regimes, where the scarcity of labels and domain…

On-policy reinforcement learning methods like GRPO suffer from mode collapse: they exhibit reduced solution diversity, concentrating probability mass on a single solution once discovered and ceasing exploration of alternative strategies. We…

Inverse folding models play an important role in structure-based design by predicting amino acid sequences that fold into desired reference structures. Models like ProteinMPNN, a message-passing encoder-decoder model, are trained to…

Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remarkable capabilities in generating high-quality 3D molecular…