Stephan Thaler

13 papers A* 1Journal 12
YearRankTypeTitle / Venue / Authors
2026 J jnl
TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations.
CoRR
Matteo Rossi, Ryan Pederson, Miles Wang-Henderson, Benjamin Kaufman, Edward C. Williams, Carl Underkoffler, Owen Howell, Adrian Layer, Stephan Thaler, Narbe Mardirossian, John Parkhill
2025 J jnl
chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations.
CoRR
Paul Fuchs, Weilong Chen, Stephan Thaler, Julija Zavadlav
2025 J jnl
chemtrain: Learning deep potential models via automatic differentiation and statistical physics.
Comput. Phys. Commun.
Paul Fuchs, Stephan Thaler, Sebastien Röcken, Julija Zavadlav
2024 A* conf
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation.
NeurIPS
Majdi Hassan, Nikhil Shenoy, Jungyoon Lee, Hannes Stärk, Stephan Thaler, Dominique Beaini
2024 J jnl
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation.
CoRR
Majdi Hassan, Nikhil Shenoy, Jungyoon Lee, Hannes Stärk, Stephan Thaler, Dominique Beaini
2024 J jnl
Implicit Delta Learning of High Fidelity Neural Network Potentials.
CoRR
Stephan Thaler, Cristian Gabellini, Nikhil Shenoy, Prudencio Tossou
2024 J jnl
JaxSGMC: Modular stochastic gradient MCMC in JAX.
SoftwareX
Stephan Thaler, Paul Fuchs, Ana Cukarska, Julija Zavadlav
2024 J jnl
OpenQDC: Open Quantum Data Commons.
CoRR
Cristian Gabellini, Nikhil Shenoy, Stephan Thaler, Semih Cantürk, Daniel McNeela, Dominique Beaini, Michael M. Bronstein, Prudencio Tossou
2024 J jnl
chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics.
CoRR
Paul Fuchs, Stephan Thaler, Sebastien Röcken, Julija Zavadlav
2022 J jnl
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls.
CoRR
Stephan Thaler, Gregor Doehner, Julija Zavadlav
2021 J jnl
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting.
CoRR
Stephan Thaler, Julija Zavadlav
2019 J jnl
Sparse Identification of Truncation Errors.
CoRR
Stephan Thaler, Ludger Paehler, Nikolaus A. Adams
2019 J jnl
Sparse identification of truncation errors.
J. Comput. Phys.
Stephan Thaler, Ludger Paehler, Nikolaus A. Adams