1 citations · 1 across the 2 of their papers we have counts for
4 papers
Self-Conditioned Denoising for Atomistic Representation Learning
Tynan Perez, Rafael Gomez-Bombarelli
The success of large-scale pretraining in NLP and computer vision has catalyzed growing efforts to develop analogous foundation models for the physical sciences. However, pretraini…
PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
Akshay Subramanian, Elton Pan, Juno Nam +6
Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because ca…
The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent
Nofit Segal, Akshay Subramanian, Mingda Li +2
Solving crystal structures from powder X-ray diffraction (XRD) is a central challenge in materials characterization. In this work, we study the powder XRD-to-structure mapping usin…
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
Nofit Segal, Aviv Netanyahu, Kevin P. Greenman +2
Discovery of high-performance materials and molecules requires identifying extremes with property values that fall outside the known distribution. Therefore, the ability to extrapo…