Daniel Probst

École Polytechnique Fédérale de Lausanne — Switzerland

Computer Science · Physical Sciences

27h-index3.1kcitations128works4.52yr avg
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Research Topics

Computational Drug Discovery Methods(51), Machine Learning in Materials Science(36), Advanced Combustion Engine Technologies(27), Combustion and flame dynamics(20), Chemical Synthesis and Analysis(15)

Publications128 total

Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings
arXiv (Cornell University)·2025Open Access
Author response for "Reaction classification and yield prediction using the differential reaction fingerprint DRFP"
2025
Implicit Neural Representations of Molecular Vector-Valued Functions
arXiv (Cornell University)·2025Open Access
Boosting Protein Graph Representations through Static-Dynamic Fusion
2025· 2 citedOpen Access
Commit: Reaction classification and yield prediction using the differential reaction fingerprint DRFP
Digital Discovery·2025Open Access
Learning on compressed molecular representations
Digital Discovery·2024Open Access
Molecular set representation learning
Nature Machine Intelligence·2024· 26 citedOpen Access
Language models can identify enzymatic binding sites in protein sequences
Computational and Structural Biotechnology Journal·2024· 19 citedOpen Access
Molecular set representation learning
2024· 1 citedOpen Access
Learning on Compressed Molecular Representations
2024Open Access
A Machine Learning Approach for Hydrogen Internal Combustion (H2ICE) Mixture Preparation
SAE technical papers on CD-ROM/SAE technical paper series·2024· 2 cited
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification
Journal of Cheminformatics·2023· 12 citedOpen Access
Molecular Set Representation Learning
2023Open Access
Molecular set representation learning
2023Open Access
Parameter-Free Molecular Classification and Regression with Gzip
2023Open Access
Data for "An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions
2023· 1 citedOpen Access
Numerical Modeling of Hydrogen Combustion Using Preferential Species Diffusion, Detailed Chemistry and Adaptive Mesh Refinement in Internal Combustion Engines
SAE technical papers on CD-ROM/SAE technical paper series·2023· 5 cited
Fuelling the Digital Chemistry Revolution with Language Models
CHIMIA International Journal for Chemistry·2023· 1 citedOpen Access
Author response for "Alchemical analysis of FDA approved drugs"
2023
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Frequent Co-authors

Jean‐Louis Reymond(24), Philippe Schwaller(7), Teodoro Laino(7), Yuanjiang Pei(7), Sibendu Som(7), P. K. Senecal(7), Alain C. Vaucher(5), Pinaki Pal(5), Yu Zhang(5), Mahendra Awale(5), Vishnu H Nair(4), Janardhan Kodavasal(4), Michael Traver(4), Alice Capecchi(3), David Kreutter(3), Ahmed Abdul Moiz(3), Ricardo Visini(3), David Cleary(3), G. L. Rossi(3), Eric Pomraning(3)