SIMBIOCHEM I
The 1st Workshop on Machine Learning for Simulations in Biology and Chemistry
EurIPS 2025 · December 6, 2025 ITU, Aud. 0, Rued Langgaards Vej 7, 2300 København, Denmark
Original 1st-edition site — link coming soon>100
Attendees
29
Accepted posters
8
Spotlight talks
5
Nature-invited extended versions
The inaugural edition brought the machine-learning, computational-chemistry and biophysics communities together in Copenhagen for a full day of talks, spotlights and two poster sessions — with community benchmarks, reproducibility and physically-grounded methods at its core.
Awards
Prize winners
Best Paper Award (NVIDIA)
DGX Spark
Sparse Data Diffusion for Scientific Simulations in Biology and Physics
Phil Ostheimer, Mayank Nagda, Andriy Balinskyy, Jean Radig, Carl Herrmann, Stephan Mandt, Marius Kloft, Sophie Fellenz
DCAI Best Paper Award
2000 GPU hours on GEFION B300
Shoot from the HIP: Hessian Interatomic Potentials without derivatives
Andreas Burger, Luca Thiede, Nikolaj Rønne, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alán Aspuru-Guzik
Nature spotlights
Invited for extended versions
Improving protein–ligand complex generation with force field guidance
Helen Lai, Tingyu Wang, Hassan Sirelkhatim, S. Joe Eaton, Howard Huang, Brad Rees, Ola Engkvist, Jon Paul Janet, Xiaoyun Wang, Alessandro Tibo
DoRIAT: A Bayesian Framework for Interpreting and Annotating TCR-pHLA Docking Runs
Christos Maniatis, Zahra Ouaray, Chengkai Xiao, Thomas P.E. Dixon, Charlie Naylor, James R. Snowden, Michelle Teng, Jacob Hurst
Learning from the Electronic Structure of Molecules Across the Periodic Table
Manasa Kaniselvan, Benjamin Kurt Miller, Meng Gao, Juno Nam, Daniel S. Levine
Shoot from the HIP: Hessian Interatomic Potentials without derivatives
Andreas Burger, Luca Thiede, Nikolaj Rønne, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alán Aspuru-Guzik
MDAgent: A Modular Multi-Agent Framework for Autonomous Protein–Ligand Molecular Dynamics Simulations
Salomé Guilbert, Cassandra Masschelein, Jeremy Goumaz, Bohdan Naida, Philippe Schwaller
1st-edition sponsors