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Articles by Daniel Probst

Molecular set representation learning
15 March 2024 by Maria Boulougouri and others at LogoÉcole Polytechnique Fédérale De Lausanne
Theoretical and Computational Chemistry, Biological and Medicinal Chemistry
Learning on Compressed Molecular Representations
7 February 2024 by Jan Weinreich and Daniel Probst at LogoÉcole Polytechnique Fédérale De Lausanne
Theoretical and Computational Chemistry, Biological and Medicinal Chemistry
Molecular set representation learning
11 October 2023 by Maria Boulougouri and others at LogoÉcole Polytechnique Fédérale De Lausanne
Theoretical and Computational Chemistry, Biological and Medicinal Chemistry
Parameter-Free Molecular Classification and Regression with Gzip
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29 September 2023 by Jan Weinreich and Daniel Probst at LogoÉcole Polytechnique Fédérale De Lausanne
Theoretical and Computational Chemistry, Biological and Medicinal Chemistry
EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions
31 August 2023 by Esther Heid and others at LogoTu Wien
Theoretical and Computational Chemistry, Computational Chemistry and Modeling
Parameter-Free Molecular Classification and Regression with Gzip
20 July 2023 by Daniel Probst at LogoEPFL
Biological and Medicinal Chemistry, Organic Chemistry
EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions
20 April 2023 by Esther Heid and others at LogoTu Wien
Machine Learning, Chemoinformatics
Alchemical Analysis of FDA Approved Drugs
15 March 2023 by Markus Orsi and others at LogoUniversity of Bern
Machine Learning, Chemoinformatics
Language models can identify enzymatic active sites in protein sequences
2 February 2023 by Yves Gaëtan Nana Teukam and others
Catalysis, Artificial Intelligence
Cell size and actin architecture determine force generation in optogenetically activated adherent cells
12 January 2023 by Trond Andersen and others
Biophysics
Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry
23 November 2022 by Daniel Probst at LogoÉcole Polytechnique Fédérale De Lausanne
Machine Learning, Artificial Intelligence
Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning
1 November 2022 by Alessandra Toniato and others
Catalysis, Artificial Intelligence
Social and environmental impact of recent developments in machine learning on biology and chemistry research
1 October 2022 by Daniel Probst
Computers and Society, Machine Learning
Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP
6 July 2021 by Daniel Probst and others at LogoUniversity of Bern
Theoretical and Computational Chemistry, Machine Learning
Molecular Transformer-aided Biocatalysed Synthesis Planning
24 May 2021 by Daniel Probst and others
Machine Learning, Chemoinformatics
Mapping the Space of Chemical Reactions using Attention-Based Neural Networks
11 December 2020 by Philippe Schwaller and others
Machine Learning, Chemoinformatics
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks
9 December 2020 by Philippe Schwaller and others
Chemical Physics, Computation and Language
One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome
19 March 2020 by Alice Capecchi and others at LogoUniversity of Bern
Bioinformatics and Computational Biology, Chemoinformatics
Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees
20 November 2019 by Daniel Probst and Jean-Louis Reymond at LogoUniversity of Bern
Machine Learning, Chemoinformatics
Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees
8 November 2019 by Daniel Probst and Jean-Louis Reymond
Human-Computer Interaction, Computer Vision and Pattern Recognition
PubChem and ChEMBL Beyond Lipinski
15 February 2019 by Alice Capecchi and others at LogoUniversity of Bern
Supramolecular Chemistry, Chemoinformatics
A Probabilistic Molecular Fingerprint for Big Data Settings
9 October 2018 by Daniel Probst and Jean-Louis Reymond at LogoUniversity of Bern
Chemoinformatics, Drug Discovery and Drug Delivery Systems
Exploring Drugbank in Virtual Reality Chemical Space
2 August 2018 by Daniel Probst and Jean-Louis Reymond at LogoUniversity of Bern
Computational Chemistry and Modeling, Drug Discovery and Drug Delivery Systems
Harnessing optogenetics to probe sub-cellular mechanics
12 June 2017 by P. Oakes and others at LogoUniversity of Chicago
Biophysics