相关论文: Reasoning-Enhanced Large Language Models for Molec…

The fusion of Large Language Models with vision models is pioneering new possibilities in user-interactive vision-language tasks. A notable application is reasoning segmentation, where models generate pixel-level segmentation masks by…

Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of…

Reasoning-focused large language models (LLMs) are rapidly evolving across various domains, yet their capabilities in handling complex legal problems remains underexplored. In this paper, we introduce Unilaw-R1, a large language model…

Reinforcement Learning with Verifiable Rewards (RLVR) significantly enhances the reasoning capability of Large Language Models (LLMs). Current RLVR approaches typically conduct training across all generated tokens, but neglect to explore…

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug…

With the development of artificial intelligence (AI), large language models (LLM) are widely used in many fields. However, the reasoning ability of LLM is still very limited when it comes to mathematical reasoning. Mathematics plays an…

We present Klear-Reasoner, a model with long reasoning capabilities that demonstrates careful deliberation during problem solving, achieving outstanding performance across multiple benchmarks. Although there are already many excellent works…

Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle with precise multi-objective control and…

The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or polymers. In chemistry, language models…

Large Language Models (LLM) have dominated the science and media landscape duo to their impressive performance on processing large chunks of data and produce human-like levels of text. Nevertheless, their huge energy demand and slow…

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…

Reinforcement learning (RL) has emerged as a key paradigm for aligning and optimizing large language models (LLMs). Standard approaches treat the LLM as the policy and apply RL directly over the full vocabulary space. However, this…

Time-series reasoning remains a significant challenge in multimodal large language models (MLLMs) due to the dynamic temporal patterns, ambiguous semantics, and lack of temporal priors. In this work, we introduce TimeMaster, a reinforcement…

Recent Large Multimodal Models have demonstrated remarkable reasoning capabilities, especially in solving complex mathematical problems and realizing accurate spatial perception. Our key insight is that these emerging abilities can…

Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…

Recent advancements in improving the reasoning capabilities of Large Language Models have underscored the efficacy of Process Reward Models (PRMs) in addressing intermediate errors through structured feedback mechanisms. This study analyzes…

Molecular property models increasingly support high-stakes drug-discovery decisions, but their outputs are often difficult to audit: classical predictors return scores without rationale, while language models can produce fluent explanations…

In the computational prediction of chemical compound properties, molecular descriptors and fingerprints encoded to low dimensional vectors are used. The selection of proper molecular descriptors and fingerprints is both important and…

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

While recent advancements in commercial large language models (LM) have shown promising results in medical tasks, their closed-source nature poses significant privacy and security concerns, hindering their widespread use in the medical…