15 citations · 15 across the 2 of their papers we have counts for
3 papers
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…
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
Xiang Fu, Tian Xie, Andrew S. Rosen +2
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modula…
Realizing the Data-Driven, Computational Discovery of Metal-Organic Framework Catalysts
Andrew S. Rosen, Justin M. Notestein, Randall Q. Snurr
Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability…