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7 papers
El Agente Quntur: A research collaborator agent for quantum chemistry
Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12
Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application…
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents
Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick +14
Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded acro…
El Agente Sólido: A New Age(nt) for Solid State Simulations
Sai Govind Hari Kumar, Yunheng Zou, Andrew Wang +8
Quantum chemistry calculations are a key component of the materials discovery process. The results from first-principles explorations enable the prediction of material properties p…
A Linear-Scaling, Charge-Aware Foundation Potential for Atomistic Simulations
Tsz Wai Ko, Runze Liu, Adesh Rohan Mishra +3
Electrostatics govern charge transfer and reactivity in materials. However, most foundation potentials (FPs) either neglect explicit electrostatic interactions or come at prohibiti…
Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
Emir Kocer, Andreas Singraber, Jonas A. Finkler +4
Machine learning potentials (MLP) allow to perform large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations provided that the se…
A Foundational Potential Energy Surface Dataset for Materials
Aaron D. Kaplan, Runze Liu, Ji Qi +6
Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs) offer…