41 citations · 42 across the 2 of their papers we have counts for
2 papers
cs.LG2022★ 1 cited
Molecular Fingerprints for Robust and Efficient ML-Driven Molecular Generation
Ruslan N. Tazhigulov, Joshua Schiller, Jacob Oppenheim +1
We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant ba…
cond-mat.mtrl-sci2015★ 41 cited
Phase Stability and Properties of Manganese Oxide Polymorphs: Assessment and Insights from Diffusion Monte Carlo
Joshua A. Schiller, Lucas K. Wagner, Elif Ertekin
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC).…