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

Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various structure-property relations. Inspired by this success, we…

Molecular generative models, often employing GPT-style language modeling on molecular string representations, have shown promising capabilities when scaled to large datasets and model sizes. However, it remains unclear and subject to debate…

In recent years, the emergence of large reasoning models (LRMs), such as OpenAI-o1 and DeepSeek-R1, has shown impressive capabilities in complex problems, e.g., mathematics and coding. Some pioneering studies attempt to bring the success of…

Artificial intelligence (AI) has been widely applied in drug discovery with a major task as molecular property prediction. Despite booming techniques in molecular representation learning, key elements underlying molecular property…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and…

Large Language Models (LLMs) exhibit strong general reasoning but struggle in molecular science due to the lack of explicit chemical priors in standard string representations. Current solutions face a fundamental dilemma. Training-based…

In current Large Language Models we can trust the production of smoothly flowing prose on the basis of the principles of machine learning. However, there is no comparably principled basis to justify trust in the content of the text…

Large language models (LLMs) inevitably make mistakes when performing step-by-step mathematical reasoning. Process Reward Models (PRMs) have emerged as a promising solution by evaluating each reasoning step. However, existing PRMs typically…

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…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

Molecular Property Prediction (MPP) plays a pivotal role across diverse domains, spanning drug discovery, material science, and environmental chemistry. Fueled by the exponential growth of chemical data and the evolution of artificial…

Recent advancements in large reasoning models have fueled growing interest in extending such capabilities to multimodal domains. However, despite notable progress in visual reasoning, the lack of transparent and reproducible data curation…

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…

Large Language Models have demonstrated remarkable abilities in reasoning and planning by breaking down complex problems into sequential steps. Despite their success in various domains like mathematical problem-solving and coding, LLMs face…

Large Language Models frequently generate outputs that appear scientifically reasonable yet violate fundamental principles--a phenomenon we characterize as the "plausibility-validity gap." This challenge proves especially acute in…

Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer,…

Process Reward Models (PRMs) provide step-level supervision that improves the reliability of reasoning in large language models. While PRMs have been extensively studied in text-based domains, their extension to Vision Language Models…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…