相关论文: REINFORCE-ING Chemical Language Models for Drug Di…

In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. However, striking a balance between capabilities, flexibility,…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific…

Information retrieval systems are crucial for enabling effective access to large document collections. Recent approaches have leveraged Large Language Models (LLMs) to enhance retrieval performance through query augmentation, but often rely…

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this…

This paper presents a novel form of policy gradient for model-free reinforcement learning (RL) with improved exploration properties. Current policy-based methods use entropy regularization to encourage undirected exploration of the reward…

Reinforcement learning (RL) has demonstrated strong potential in training large language models (LLMs) capable of complex reasoning for real-world problem solving. More recently, RL has been leveraged to create sophisticated LLM-based…

Reinforcement learning (RL) has increasingly become a pivotal technique in the post-training of large language models (LLMs). The effective exploration of the output space is essential for the success of RL. We observe that for complex…

Recent studies have proposed leveraging Large Language Models (LLMs) as information retrievers through query rewriting. However, for challenging corpora, we argue that enhancing queries alone is insufficient for robust semantic matching;…

This paper provides a simulated laboratory for making use of Reinforcement Learning (RL) for chemical discovery. Since RL is fairly data intensive, training agents `on-the-fly' by taking actions in the real world is infeasible and possibly…

Protein sequence design, determined by amino acid sequences, are essential to protein engineering problems in drug discovery. Prior approaches have resorted to evolutionary strategies or Monte-Carlo methods for protein design, but often…

Meta-learning is a line of research that develops the ability to leverage past experiences to efficiently solve new learning problems. Meta-Reinforcement Learning (meta-RL) methods demonstrate a capability to learn behaviors that…

Reinforcement Learning (RL) algorithms aim to learn an optimal policy by iteratively sampling actions to learn how to maximize the total expected return, $R(x)$. GFlowNets are a special class of algorithms designed to generate diverse…

Fine-tuning foundation models has emerged as a powerful approach for generating objects with specific desired properties. Reinforcement learning (RL) provides an effective framework for this purpose, enabling models to generate outputs that…

Reinforcement learning (RL) enhanced large language models (LLMs), particularly exemplified by DeepSeek-R1, have exhibited outstanding performance. Despite the effectiveness in improving LLM capabilities, its implementation remains highly…

Reinforcement learning algorithms are defined by their learning update rules, which are typically hand-designed and fixed. We present an evolutionary framework for discovering reinforcement learning algorithms by searching directly over…

Protein language models (PLMs) have advanced computational protein science through large-scale pretraining and scalable architectures. In parallel, reinforcement learning (RL) has broadened exploration and enabled precise multi-objective…

Large Language Models (LLMs) are emerging as versatile foundation models for computational chemistry, handling bidirectional tasks like reaction prediction and retrosynthesis. However, these models often lack round-trip consistency. For…

Reinforcement learning (RL) has become a predominant technique to align language models (LMs) with human preferences or promote outputs which are deemed to be desirable by a given reward function. Standard RL approaches optimize average…

The advent of large language models (LLMs) has transformed information access and reasoning through open-ended natural language interaction. However, LLMs remain limited by static knowledge, factual hallucinations, and the inability to…