Felix Pultar

10PUBLICATIONS
29CO-AUTHORS
Computational chemistryEvolutionary computationTheoretical quantum chemistryMicrobial geneticsContext learning
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Publications (10)

|Sep 21, 2026
Chemist-aligned retrosynthesis by ensembling diverse inductive bias models.

|Jul 01, 2026
Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions.

|Jun 01, 2026
Leveraging the Potential of Machine-Learning Interatomic Potentials for QM/MM Simulations.

|Nov 13, 2025
Mutanobactin D from the Human Microbiome: Chemistry, Biology, and Molecular Dynamics Studies.

Patricia Brandl, Lukas Lüthy, Felix Pultar

|Jul 28, 2025
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules.

Paul Katzberger, Felix Pultar, Sereina Riniker

|Feb 17, 2025
Neural Network Potential with Multiresolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution.

Felix Pultar, Moritz Thürlemann, Igor Gordiy

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Frequent Collaborators

7 joint publications

Sereina Riniker

3 joint publications

Erick M Carreira

3 joint publications

Igor Gordiy

2 joint publications

Lukas Lüthy