5 citations · 6 across the 9 of their papers we have counts for
9 papers
A reaction volume bias Monte Carlo trial for sampling chemisorption in confinement
Samiha Sharlin, Harold W. Hatch, Daniel W. Siderius +1
Molecular modeling of chemisorption with Monte Carlo requires the development of new trial moves to efficiently sample complex fluids such as water in Bronsted acid zeolites. Here,…
LeanBET: Formally-verified surface area calculations in Lean
Ejike D. Ugwuanyi, Colin T. Jones, John Velkey +1
The Brunauer--Emmett--Teller (BET) method is a standard tool for estimating surface areas from adsorption isotherms, yet practical implementations involve multiple algorithmic step…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Formalizing dimensional analysis using the Lean theorem prover
Maxwell P. Bobbin, Colin Jones, John Velkey +1
Dimensional analysis is fundamental to the formulation and validation of physical laws, ensuring that equations are dimensionally homogeneous and scientifically meaningful. In this…
Formal Verification of Isothermal Chemical Reactors
Parivash Feyzishendi, Sophia Hamer, Jinyu Huang +1
Chemical reactors are dynamic systems that can be described by systems of ordinary differential equations (ODEs). Reactor safety, regulatory compliance, and economics depend on whe…
A Community-driven vision for a new Knowledge Resource for AI
Vinay K Chaudhri, Chaitan Baru, Brandon Bennett +29
The long-standing goal of creating a comprehensive, multi-purpose knowledge resource, reminiscent of the 1984 Cyc project, still persists in AI. Despite the success of knowledge re…
Benchmarking Energy Calculations Using Formal Proofs
Ejike D. Ugwuanyi, Colin T. Jones, John Velkey +1
Traditional approaches for validating molecular simulations rely on making software open source and transparent, incorporating unit testing, and generally employing human oversight…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
In Context Learning and Reasoning for Symbolic Regression with Large Language Models
Samiha Sharlin, Tyler R. Josephson
Large Language Models (LLMs) are transformer-based machine learning models that have shown remarkable performance in tasks for which they were not explicitly trained. Here, we expl…