相关论文: PolyJarvis: LLM Agent for Autonomous Polymer MD Si…

The thermosensitive behavior of microgel particles suspended in solvents, i.e. their temperature-dependent swelling properties, has triggered ongoing interest in industry and academia over the past forty years. The most-studied polymer is…

Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…

Large Language Models (LLMs) pre-trained on internet-scale datasets have shown impressive capabilities in code understanding, synthesis, and general purpose question-and-answering. Key to their performance is the substantial prior knowledge…

Molecular dynamics (MD) simulations are essential for understanding biomolecular systems but remain challenging to automate. Recent advances in large language models (LLM) have demonstrated success in automating complex scientific tasks…

Large language models (LLMs) are revolutionizing healthcare by improving diagnosis, patient care, and decision support through interactive communication. More recently, they have been applied to analyzing physiological time-series like…

We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…

Large language models (LLMs) face challenges in solving complex mathematical problems that require comprehensive capacities to parse the statements, associate domain knowledge, perform compound logical reasoning, and integrate the…

Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…

Hyperparameter optimization is critical in modern machine learning, requiring expert knowledge, numerous trials, and high computational and human resources. Despite the advancements in Automated Machine Learning (AutoML), challenges in…

Large Language Models (LLMs) have demonstrated impressive performance across diverse domains, yet they still encounter challenges such as insufficient domain-specific knowledge, biases, and hallucinations. This underscores the need for…

The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…

Equipping large language models (LLMs) with complex, interleaved reasoning and tool-use capabilities has become a key focus in agentic AI research, especially with recent advances in reasoning-oriented (``thinking'') models. Such…

Large Language Models (LLMs) have shown promise in assisting molecular property prediction tasks but often rely on human-crafted prompts and chain-of-thought templates. While recent advanced large reasoning models like DeepSeek-R1 employ…

Agentic AI systems, which build on Large Language Models (LLMs) and interact with tools and memory, have rapidly advanced in capability and scope. Yet, since LLMs have been shown to struggle in multilingual settings, typically resulting in…

The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties and expediting the discovery of high-performance polymeric…

Therapeutic development is a costly and high-risk endeavor that is often plagued by high failure rates. To address this, we introduce TxGemma, a suite of efficient, generalist large language models (LLMs) capable of therapeutic property…

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

Accurate and efficient prediction of polymer properties is of key importance for polymer design. Traditional experimental tools and density function theory (DFT)-based simulations for polymer property evaluation, are both expensive and…

Polymer reference interaction site model (PRISM) theory, a descendent of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equilibrium polymer systems, but its accuracy and applicability…