相关论文: MolRGen: A Training and Evaluation Setting for De …

Designing de-novo molecules with desired property profiles requires efficient exploration of the vast chemical space ranging from $10^{23}$ to $10^{60}$ possible synthesizable candidates. While various deep generative models have been…

Verifiers or reward models are often used to enhance the reasoning performance of large language models (LLMs). A common approach is the Best-of-N method, where N candidate solutions generated by the LLM are ranked by a verifier, and the…

Emerging reasoning models hold promise for automating scientific discovery. However, their training is hindered by a critical supervision gap: experimental outcomes are abundant, whereas intermediate reasoning steps are rarely documented at…

Currently, process reward models (PRMs) have exhibited remarkable potential for test-time scaling. Since large language models (LLMs) regularly generate flawed intermediate reasoning steps when tackling a broad spectrum of reasoning and…

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes.…

With enhanced capabilities and widespread applications, Multimodal Large Language Models (MLLMs) are increasingly required to process and reason over multiple images simultaneously. However, existing MLLM benchmarks focus either on…

In contrast to their remarkable performance on general knowledge QA, the true abilities of Large Language Models (LLMs) in tasks demanding deep, specialized reasoning, such as in protein biology, have yet to be thoroughly investigated.…

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

Test-time scaling has significantly improved large language model performance, enabling deeper reasoning to solve complex problems. However, this increased reasoning capability also leads to excessive token generation and unnecessary…

Precise recognition, editing, and generation of molecules are essential prerequisites for both chemists and AI systems tackling various chemical tasks. We present MolLangBench, a comprehensive benchmark designed to evaluate fundamental…

Although large visual-language models (LVLMs) have demonstrated strong performance in multimodal tasks, errors may occasionally arise due to biases during the reasoning process. Recently, reward models (RMs) have become increasingly pivotal…

Logical reasoning is a critical benchmark for evaluating the capabilities of large language models (LLMs), as it reflects their ability to derive valid conclusions from given premises. While the combination of test-time scaling with…

"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…

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…

Current molecular understanding approaches predominantly focus on the descriptive aspect of human perception, providing broad, topic-level insights. However, the referential aspect -- linking molecular concepts to specific structural…

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…

Deep learning in \emph{de novo} protein design has achieved atomic-level fidelity. However, existing models remain largely non-deliberative: they directly synthesize molecular geometries without explicitly reasoning about which residues or…

While Large Language Models (LLMs) have demonstrated strong math reasoning abilities through Reinforcement Learning with *Verifiable Rewards* (RLVR), many advanced mathematical problems are proof-based, with no guaranteed way to determine…

Recent advancements in Large Language Models (LLMs) have shown that it is promising to utilize Process Reward Models (PRMs) as verifiers to enhance the performance of LLMs. However, current PRMs face three key challenges: (1) limited…

Large language models (LLMs) provide excellent text-generation capabilities, but standard prompting and generation methods generally do not lead to intentional or goal-directed agents and might necessitate considerable prompt tuning. This…