Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory. - Andrew S. Rosen; Justin M. Notestein; Randall Q. Snurr (J. Comput. Chem., 2019)

Structured information extraction from complex scientific text with fine-tuned large language models. - Alexander Dunn; John Dagdelen; Nicholas Walker; Sanghoon Lee; Andrew S. Rosen; Gerbrand Ceder; Kristin A. Persson; Anubhav Jain 001 (CoRR, 2022)

Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations. - Daniel Rothchild; Andrew S. Rosen; Eric Taw; Connie Robinson; Joseph E. Gonzalez; Aditi S. Krishnapriyan (CoRR, 2023)

MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design. - Xiang Fu 005; Tian Xie 002; Andrew S. Rosen; Tommi S. Jaakkola; Jake Smith (ICLR, 2024)

A Recipe for Charge Density Prediction. - Xiang Fu 005; Andrew S. Rosen; Kyle Bystrom; Rui Wang 086; Albert Musaelian; Boris Kozinsky; Tess E. Smidt; Tommi S. Jaakkola (NeurIPS, 2024)

Jobflow: Computational Workflows Made Simple. - Andrew S. Rosen; Max C. Gallant; Janine George; Janosh Riebesell; Hrushikesh Sahasrabuddhe; Jimmy-Xuan Shen; Mingjian Wen; Matthew L. Evans; Guido Petretto; David Waroquiers; Gian-Marco Rignanese; Kristin A. Persson; et al. (J. Open Source Softw., 2024)