249 citations · 258 across the 6 of their papers we have counts for
4 papers · 1 filter
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Benjamin X. Shi, Andrew S. Rosen, Tobias Schäfer +4
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as…
Deep Learning of ab initio Hessians for Transition State Optimization
Eric C. -Y. Yuan, Anup Kumar, Xingyi Guan +5
Identifying transition states -- saddle points on the potential energy surface connecting reactant and product minima -- is central to predicting kinetic barriers and understanding…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations
Daniel Rothchild, Andrew S. Rosen, Eric Taw +3
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calcu…