相关论文: The Joint Automated Repository for Various Integra…

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is a unified platform for multiscale, multimodal, forward, and inverse materials design. It integrates diverse theoretical and experimental approaches, including…

The Joint Automated Repository for Various Integrated Simulations (JARVIS) infrastructure at the National Institute of Standards and Technology (NIST) is a large-scale collection of curated datasets and tools with more than 80000 materials…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful…

Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

This paper presents JARVIS, a novel multi-agent framework that leverages Large Language Models (LLMs) and domain expertise to generate high-quality scripts for specialized Electronic Design Automation (EDA) tasks. By combining a…

Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…

In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to…

Materials discovery relies on high-throughput, high-fidelity simulation techniques such as Density Functional Theory (DFT), which require years of training, extensive parameter fine-tuning and systematic error handling. To address these…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…

Rich material data is complex, large and heterogeneous, integrating primary and secondary non-destructive testing data for spatial, spatio-temporal, as well as high-dimensional data analyses. Currently, materials experts mainly rely on…

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…

Density functional theory (DFT) and machine learning potentials (MLPs) are essential for predicting and understanding materials properties, yet preparing, executing, and analyzing these simulations typically requires extensive scripting,…

We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains…

The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…

Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…

Predictive applications of machine learning often rely on small (sub 1 Bn parameter) specialized models tuned to particular domains or modalities. Such models often achieve excellent performance, but lack flexibility. LLMs and VLMs offer…