Thaler, Stephan

1. ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
   2024/10/29 by Majdi Hassan, Hassan, Majdi, Nikhil Shenoy +11 · 2 voices · 25 citations
   Engineering · Chemistry · #Innovative Microfluidic and Catalytic Techniques Innovation #Asymmetric Hydrogenation and Catalysis
2. chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations
   2025/06/04 by Paul Fuchs, Fuchs, Paul, Weilong Chen +5 · 6 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics #Quantum many-body systems
3. Boltz-ABFE: Free Energy Perturbation without Crystal Structures
   2025/08/26 by Thaler, Stephan, Wu, Zhiyi, Glass, William G. +3 · 2 citations
   #Computational Physics (physics.comp-ph) #FOS: Physical sciences