相关论文: Evaluating Universal Machine Learning Force Fields…

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor…

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Machine learning (ML) force fields have emerged as a powerful tool for computing materials properties at finite temperatures, particularly in regimes where traditional phonon-based perturbation theories fail or cannot be extended beyond the…

The demand for clean energy is ever increasing, with new nuclear technologies presenting a complementary solution to renewable energies. However, designing and operating these systems is exceptionally difficult, given the complexity of the…

Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…

The paradigm of agentic science requires AI systems to conduct robust reasoning and engage in long-horizon, autonomous exploration. However, current scientific benchmarks remain confined to domain knowledge comprehension and complex…

Universal multimodal retrieval (UMR), which aims to address complex retrieval tasks where both queries and candidates span diverse modalities, has been significantly advanced by the emergence of MLLMs. While state-of-the-art MLLM-based…

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

Accurate modeling of surface pressure fields around objects is fundamental to aerodynamic analysis and design. While neural networks have shown promise as efficient alternatives to expensive Computational Fluid Dynamics (CFD) simulations,…

High-throughput screening of large hypothetical databases of metal-organic frameworks (MOFs) can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning…

As LLMs are increasingly deployed as agents, reliable assessment of their agentic capabilities has become essential. However, reported benchmark scores often jointly reflect model capability and the implementation choices each benchmark is…

Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…

Computational material discovery is under intense study owing to its ability to explore the vast space of chemical systems. Neural network potentials (NNPs) have been shown to be particularly effective in conducting atomistic simulations…

Machine learning (ML) is increasingly adopted in scientific research, yet the quality and reliability of results often depend on how experiments are designed and documented. Poor baselines, inconsistent preprocessing, or insufficient…

Machine learning force fields enable high-accuracy modeling of solid-state electrolytes (SSEs). This perspective evaluates dataset size, reference quality, and model architectures. We show that rigid SSE frameworks favor efficient learning,…

Metamaterials are artificial materials that are designed to meet unseen properties in nature, such as ultra-stiffness and negative materials indices. In mechanical metamaterial design, three key modalities are typically involved, i.e., 3D…

Quantum machine learning (QML) is rapidly transitioning from theoretical promise to practical relevance across data-intensive scientific domains. In this Review, we provide a structured overview of recent advances that bridge foundational…

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials…

In robot manipulation, Reinforcement Learning (RL) often suffers from low sample efficiency and uncertain convergence, especially in large observation and action spaces. Foundation Models (FMs) offer an alternative, demonstrating promise in…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…