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

In the field of large language models (LLMs), aligning models with the diverse preferences of users is a critical challenge. Direct Preference Optimization (DPO) has played a key role in this area. It works by using pairs of preferences…

Direct Preference Optimization (DPO) improves the alignment of large language models (LLMs) with human values by training directly on human preference datasets, eliminating the need for reward models. However, due to the presence of…

Deep learning-based approaches for generating novel drug molecules with specific properties have gained a lot of interest in the last few years. Recent studies have demonstrated promising performance for string-based generation of novel…

We present a multi-objective binder design paradigm based on instruction fine-tuning and direct preference optimization (DPO) of autoregressive protein language models (pLMs). Multiple design objectives are encoded in the language model…

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose…

Molecular language modeling is an effective approach to generating novel chemical structures. However, these models do not \emph{a priori} encode certain preferences a chemist may desire. We investigate the use of fine-tuning using Direct…

Preference-based reinforcement learning (RL) is a key paradigm for aligning policies with human judgments, yet its theoretical behavior in distributed settings where preference data are fragmented across heterogeneous users remains poorly…

Dynamic diagnosis is desirable when medical tests are costly or time-consuming. In this work, we use reinforcement learning (RL) to find a dynamic policy that selects lab test panels sequentially based on previous observations, ensuring…

Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a…

Direct Preference Optimization (DPO) guides large language models (LLMs) to generate recommendations aligned with user historical behavior distributions by minimizing preference alignment loss. However, our systematic empirical research and…

Deep reinforcement learning (DRL) has emerged as a powerful framework for solving sequential decision-making problems, achieving remarkable success in a wide range of applications, including game AI, autonomous driving, biomedicine, and…

Large Vision-Language Models (LVLMs) hold significant promise for medical applications, yet their deployment is often constrained by insufficient alignment and reliability. While Direct Preference Optimization (DPO) has emerged as a potent…

Effective training of language models (LMs) for mathematical reasoning tasks demands high-quality supervised fine-tuning data. Besides obtaining annotations from human experts, a common alternative is sampling from larger and more powerful…

"How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer. The absence of standardized…

Large Language Models (LLMs) have demonstrated unprecedented generative capabilities, yet their alignment with human values remains critical for ensuring helpful and harmless deployments. While Reinforcement Learning from Human Feedback…

Longer timelines and lower success rates of drug candidates limit the productivity of clinical trials in the pharmaceutical industry. Promising de novo drug design techniques help solve this by exploring a broader chemical space,…

DPO (Direct Preference Optimization) has become a widely used offline preference optimization algorithm due to its simplicity and training stability. However, DPO is prone to overfitting and collapse. To address these challenges, we propose…

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal oracle evaluations (computational prediction or wet-lab experiment).…

Recent advancements in post-training methodologies for large language models (LLMs) have highlighted reinforcement learning (RL) as a critical component for enhancing reasoning. However, the substantial computational costs associated with…

Language model (LM) post-training (or alignment) involves maximizing a reward function that is derived from preference annotations. Direct Preference Optimization (DPO) is a popular offline alignment method that trains a policy directly on…