Rokas Elijošius

University of Cambridge — United Kingdom

Materials Science · Physical Sciences

3h-index303citations14works5.72yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Machine Learning in Materials Science(6), Computational Drug Discovery Methods(4), Genetics, Bioinformatics, and Biomedical Research(4), COVID-19 diagnosis using AI(3), vaccines and immunoinformatics approaches(2)

Publications14 total

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
Journal of Chemical Information and Modeling·2026
ACEsuit/mace: v0.3.15
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
ACEsuit/mace: v0.3.15
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2026Open Access
A foundation model for atomistic materials chemistry
The Journal of Chemical Physics·2025· 65 citedOpen Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025Open Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025· 1 citedOpen Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025Open Access
Predictive design of crystallographic chiral separation
Nature Communications·2025Open Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025Open Access
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2025· 2 citedOpen Access
Zero shot molecular generation via similarity kernels
Nature Communications·2025· 1 citedOpen Access
SiMGen example molecules
arXiv (Cornell University)·2024· 5 citedOpen Access
A foundation model for atomistic materials chemistry
arXiv (Cornell University)·2023· 229 citedOpen Access

Frequent Co-authors

Lars L. Schaaf(8), Christoph Schran(7), Cas Wognum(7), Dave West(7), Alexander Matthew Payne(7), Maria A. Castellanos(7), Sean Colby(7), Ed Griffen(7), David L. Cousins(7), Jessica Stacey(7), Lauren Reid(7), Peter Marples(7), Haim Barr(7), Noa Lahav(7), Michael Lavi(7), Shirley Duberstein(7), Galit Cohen(7), Bruce A. Lefker(7), Ralph P. Robinson(7), Tamás Szommer(7)