We're thrilled to share that the foundational research behind Cavall Labs has officially been published as a peer-reviewed paper in Chemical Science, the flagship journal of the Royal Society of Chemistry.
The paper, “Machine Learning-Accelerated Screening of Hydroquinone Analogs for Proton-Coupled Electron Transfer,” is the scientific foundation that Cavall is built on. It lays out the computational approach for predicting the thermochemical behavior of redox-active molecules with quantum accuracy at unimaginable speeds. This work directly shaped what would become our core technology, the Adaptive Lightweight Optimization Engine (ALOE). ALOE enabled Project EQUUS, one of the largest efforts at studying redox-active molecules.
This publication is a milestone worth pausing on. It means the core science behind Cavall has been vetted and validated by the broader chemistry community; it's no longer just a claim made by some students. For a company built on the idea that machine learning can meaningfully accelerate molecular discovery, having that claim independently peer-reviewed is a big deal.
This work was made possible by an incredibly talented interdisciplinary team (alphabetically sorted): Chenrui Shao, Dr David Hebert, Ethan Tran, Ilkwon Cho, Dr Isaac Garcia-Bosch, Dr Olexandr Isayev, Rajdeep Sarma, Dr Sijie Fu, and Dr Yiwen Wang.
You can read the full paper in Chemical Science.