50 citations · 77 across the 6 of their papers we have counts for
6 papers
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents
Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick +12
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: An Autonomous Agent for Quantum Chemistry
Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary +13
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and cha…
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Austin Cheng, Cher Tian Ser, Marta Skreta +8
Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it i…
Faster Algorithmic Quantum and Classical Simulations by Corrected Product Formulas
Mohsen Bagherimehrab, Luis Mantilla Calderon, Dominic W. Berry +6
Hamiltonian simulation using product formulas is arguably the most straightforward and practical approach for algorithmic simulation of a quantum system's dynamics on a quantum com…
Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer
Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos Gonzalez Angulo +6
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum…
Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis
A. K. Das, L. Urban, I. Leven +4
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that onl…