相关论文: De Novo Molecular Design Enabled by Direct Prefere…

Efficient design and discovery of target-driven molecules is a critical step in facilitating lead optimization in drug discovery. Current approaches to develop molecules for a target protein are intuition-driven, hampered by slow iterative…

Large Language Models (LLMs) have exhibited remarkable performance across a wide range of domains, motivating research into their potential for recommendation systems. Early efforts have leveraged LLMs' rich knowledge and strong…

De novo drug design is a crucial component of modern drug development, yet navigating the vast chemical space to find synthetically accessible, high-affinity candidates remains a significant challenge. Reinforcement Learning (RL) enhances…

Large language model reasoning is often treated as a monolithic capability, relying on binary preference supervision that fails to capture partial progress or fine-grained reasoning quality. We introduce Continuous Utility Direct Preference…

Rising costs in recent years of developing new drugs and treatments have led to extensive research in optimization techniques in biomolecular design. Currently, the most widely used approach in biomolecular design is directed evolution,…

The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability…

The inverse folding problem, aiming to design amino acid sequences that fold into desired three-dimensional structures, is pivotal for various biotechnological applications. Here, we introduce a novel approach leveraging Direct Preference…

Direct Preference Optimization (DPO) has proven to be an effective solution for mitigating hallucination in Multimodal Large Language Models (MLLMs) by learning from preference pairs. One of its key challenges lies in how to transfer the…

Neural Combinatorial Optimization (NCO) has emerged as a promising approach for NP-hard problems. However, prevailing RL-based methods suffer from low sample efficiency due to sparse rewards and underused solutions. We propose Best-anchored…

As Large Language Models (LLMs) demonstrate remarkable capabilities learned from vast corpora, concerns regarding data privacy and safety are receiving increasing attention. LLM unlearning, which aims to remove the influence of specific…

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…

Automated theorem proving (ATP) is one of the most challenging mathematical reasoning tasks for Large Language Models (LLMs). Most existing LLM-based ATP methods rely on supervised fine-tuning, which results in a limited alignment between…

Direct Preference Optimization (DPO) and its variants have become the de facto standards for aligning large language models (LLMs) with human preferences or specific goals. However, DPO requires high-quality preference data and suffers from…

Direct Preference Optimization (DPO) is an effective framework for aligning large language models with human preferences, but it struggles with complex reasoning tasks. DPO optimizes for the likelihood of generating preferred over…

Automating molecular design using deep reinforcement learning (RL) holds the promise of accelerating the discovery of new chemical compounds. Existing approaches work with molecular graphs and thus ignore the location of atoms in space,…

Recent alignment methods based on Direct Preference Optimization (DPO) reformulate preference learning as supervised optimization over pairwise comparisons, offering improved efficiency and stability over reinforcement learning from human…

Direct Preference Optimization (DPO) simplifies reinforcement learning from human feedback (RLHF) for large language models (LLMs) by directly optimizing human preferences without an explicit reward model. We find that during DPO training,…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

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…

This work studies reinforcement learning (RL) in the context of multi-period supply chains subject to constraints, e.g., on production and inventory. We introduce Distributional Constrained Policy Optimization (DCPO), a novel approach for…