Zachary W. Ulissi

A recipe for scalable attention-based MLIPs: unlocking long-range accuracy with all-to-all node attention

arXiv 2026

All-atom Diffusion Transformers: Unified generative modelling of molecules and materials

arXiv 2025

From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction

arXiv 2023

AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials

arXiv 2022

Brandon M. Wood

C. Lawrence Zitnick

Abhishek Das

Adeesh Kolluru

Aditi S. Krishnapriyan

Aini Palizhati

Anuroop Sriram

Benjamin Kurt Miller

Brook Wander

Chaitanya K. Joshi