Johannes Schimunek

Johannes Kepler University of Linz — Austria

Computer Science · Physical Sciences

4h-index50citations14works1.02yr avg
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Research Topics

Computational Drug Discovery Methods(9), Machine Learning in Materials Science(5), Chemical Reactions and Isotopes(3), Advanced Graph Neural Networks(2), Machine Learning in Bioinformatics(2)

Publications14 total

MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs
ArXiv.org·2026Open Access
MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs
arXiv (Cornell University)·2026Open Access
Few-Shot Learning in Drug Discovery
2026
Machine Learning-Driven Optimization of Specific, Compact, and Efficient Base Editors via Single-Round Diversification
2025Open Access
MHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug Discovery
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences
arXiv (Cornell University)·2024· 5 citedOpen Access
A community effort in SARS‐CoV‐2 drug discovery
Molecular Informatics·2023· 17 citedOpen Access
Context-enriched molecule representations improve few-shot drug discovery
arXiv (Cornell University)·2023· 12 citedOpen Access
A community effort to discover small molecule SARS-CoV-2 inhibitors
2023· 1 citedOpen Access
JEDI Billion Molecules against Covid-19: compounds synthesized
Figshare·2021· 1 citedOpen Access
JEDI Billion Molecules against Covid-19: compounds synthesized
Figshare·2021Open Access
JEDI Billion Molecules against Covid-19: compounds synthesized
Figshare·2021Open Access
Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors\n using deep neural networks
arXiv (Cornell University)·2020Open Access
Large-Scale Ligand-Based Virtual Screening for SARS-CoV-2 Inhibitors Using Deep Neural Networks
SSRN Electronic Journal·2020· 13 citedOpen Access

Frequent Co-authors

Philipp Seidl(11), Günter Klambauer(8), Peter Ruch(7), Michael Widrich(7), Sepp Hochreiter(6), Katarina Elez(5), Tim Hempel(5), Tuan Le(5), Frank Noé(5), Simon Olsson(5), Lluı́s Raich(5), Robin Winter(5), Hatice Gökcan(5), Filipp Gusev(5), Maria G. Kurnikova(5), Ivan P. Bosko(5), Konstantin V. Furs(5), Anna D. Karpenko(5), Mikita Shuldau(5), Artsemi Yushkevich(5)