Materials × machine learning
Machine Learning Scientist II · Materials Nexus
I work on atomistic machine learning, materials discovery and scientific computing. My interests sit between model development and the scientific systems around it: data generation, simulation, evaluation and reproducible research software.
01
Research
Publications spanning chemical representations, generative materials design, Bayesian optimisation and high-throughput computational screening.
2026 · Article
Journal of Open Source Software 11(126), 11015
Kinga O. Mastej, Anthony Onwuli, Alexander Moriarty, Daniel W. Davies, Ryan Nduma, Keith T. Butler, Jiwoo Lee, Masahiro Negishi, Panyalak Detrattanawichai, Alex M. Ganose, Hyunsoo Park, Rhys E. A. Goodall, Tianshu Li, Aron Walsh
2026 · Preprint
arXiv:2610.23538
Janine George et al., including Anthony Onwuli
2026 · Preprint
arXiv preprint arXiv:2607.17910
Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park, Anthony Onwuli, Masahiro Negishi, Aron Walsh
2025 · Preprint
ChemRxiv
Sterling G. Baird et al., including Anthony Onwuli
2025 · Article
Nature Communications 16, 4379
Hyunsoo Park, Anthony Onwuli, Aron Walsh
2025 · Article
Faraday Discussions 256, 601–613
Hyunsoo Park, Anthony Onwuli, Keith T. Butler, Aron Walsh
2024 · Article
APL Machine Learning 2(3)
Anthony Onwuli, Keith T. Butler, Aron Walsh
2023 · Article
Digital Discovery 2, 1558–1564
Anthony Onwuli, Ashish V. Hegde, Kevin V. T. Nguyen, Keith T. Butler, Aron Walsh
02
Open source
Public tools I develop or contribute to for materials informatics, chemical screening and computational materials design.
Maintainer
Chemistry-aware screening and materials-informatics tools for computational materials design.
Author · maintainer
Tools for analysing, comparing and visualising high-dimensional representations of chemical elements and ionic species.
Contributor
Distributed representations of ionic species for learning chemical similarity from materials data.