相关论文: ColabFit Exchange: open-access datasets for data-d…
Fitted interatomic potentials are widely used in atomistic simulations thanks to their ability to compute the energy and forces on atoms quickly. However, the simulation results crucially depend on the quality of the potential being used.…
Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…
Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…
Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through…
Through the integration of external tools, large language models (LLMs) such as GPT-4o and Llama 3.1 significantly expand their functional capabilities, evolving from elementary conversational agents to general-purpose assistants. We argue…
One of the most challenging and recurring problems when modelling plasmas is the lack of data on key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of…
Nowadays, scientific databases have become the bread-and-butter of particle physicists. These databases must be maintained and checked repeatedly to insure the accuracy of their content. The COMPETE collaboration aims at motivating data…
Machine learning interatomic potentials (MLIPs) have revolutionized computational materials science by bridging the gap between quantum mechanical accuracy and classical simulation efficiency, enabling unprecedented exploration of materials…
The discovery of next-generation photoinitiators for two-photon polymerization (TPP) is hindered by the absence of large, open datasets containing the quantum-chemical and photophysical properties required to model photodissociation and…
As Open Access continues to gain importance in science policy, understanding the proportion of Open Access publications relative to the total research output of research-performing organizations, individual countries, or even globally has…
Accurate yet transferable machine-learning interatomic potentials (MLIPs) are essential for accelerating materials and chemical discovery. However, most universal MLIPs overfit to narrow datasets or computational protocols, limiting their…
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason,…
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…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…
Despite progresses in data engineering, there are areas with limited consistencies across data validation and documentation procedures causing confusions and technical problems in research involving machine learning. There have been…
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials…