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Stephan Thaler — most-cited papers & profile · AI for Science
← authors
·
overview
Stephan Thaler
8
papers ·
60
citations
Google Scholar ↗
Semantic Scholar ↗
OpenAlex ↗
Most-cited papers
Deep Coarse-grained Potentials via Relative Entropy Minimization
2022 · 47 citations
chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations
2025 · 8 citations
chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics
2024 · 2 citations
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
2024 · 2 citations
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls
2022 · 1 citations
TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
2026
OpenQDC: Open Quantum Data Commons
2024
Implicit Delta Learning of High Fidelity Neural Network Potentials
2024
Top co-authors
Julija Zavadlav
· 4
Nikhil Shenoy
· 3
Cristian Gabellini
· 2
Dominique Beaini
· 2
Paul Fuchs
· 2
Prudencio Tossou
· 2
Adrian Layer
· 1
Ben Kaufman
· 1
Carl Underkoffler
· 1
Daniel McNeela
· 1
Edward C. Williams
· 1
Gregor Doehner
· 1
Topics
Chemistry
Materials
Drug Discovery
Protein Science
Physics ML