Rafael Gómez‐Bombarelli

Embedded Morgan Fingerprints for More Efficient Molecular Property Predictions With Machine Learning

High‐dimensional molecular fingerprints have become a quiet bottleneck for chemical machine learning, where bit collisions in large, chemically diverse datasets and escalating computational costs constrain model discovery. This work introduces the embedded Morgan Fingerprint (eMF...

Computational Design and Experimental Validation of Photoactive PARP1 Inhibitors

Abstract Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and biological properties that must be simultaneously optimized. Here we us...

Microstructural insights into fast ion transport in solid electrolytes via multiscale modeling

Abstract Improving solid electrolytes is critical for high-performance all-solid-state batteries, yet the microstructural features that enable fast ion transport remain poorly understood. Here, we use multiscale modeling to resolve polycrystalline ion transport from atomic-scale...