相关论文: VibroML: an automated toolkit for high-throughput …

Universal machine learning interatomic potentials (UMLIPs) offer accuracy close to first-principles calculations at a fraction of the cost, showing significant potential for large-scale material simulations. However, the fragmented UMLIPs…

As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…

PiML (read $\pi$-ML, /`pai`em`el/) is an integrated and open-access Python toolbox for interpretable machine learning model development and model diagnostics. It is designed with machine learning workflows in both low-code and high-code…

The number of published Machine Learning Interatomic Potentials (MLIPs) has increased significantly in recent years. These new data-driven potential energy approximations often lack the physics-based foundations that inform many…

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…

Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…

There is growing interest in using machine learning (ML) methods for structural metamodeling due to the substantial computational cost of traditional simulations. Purely data-driven strategies often face limitations in model robustness,…

Discovering functional crystalline materials through computational methods remains a formidable challenge in materials science. Here, we introduce VQCrystal, an innovative deep learning framework that leverages discrete latent…

The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as…

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…

GenoML is a Python package automating machine learning workflows for genomics (genetics and multi-omics) with an open science philosophy. Genomics data require significant domain expertise to clean, pre-process, harmonize and perform…

We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine Learning (MatSci ML) methods focused on solid-state materials with periodic crystal structures. Applying machine learning methods to solid-state materials…

Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce.…

As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…

Physics-Informed Machine Learning (PIML) offers a powerful paradigm of integrating data with physical laws to address important scientific problems, such as parameter estimation, inferring hidden physics, equation discovery, and state…

Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…

There will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure correlation, which is to elucidate molecular…

Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…

Summary: The DynaSig-ML (Dynamical Signatures - Machine Learning) Python package allows the efficient, user-friendly exploration of 3D dynamics-function relationships in biomolecules, using datasets of experimental measures from large…