Articles by Francesca Grisoni | Synthical

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Articles by Francesca Grisoni | Synthical

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24

Molecular deep learning at the edge of chemical space

11 August 2025 by Derek Van Tilborg and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Molecular deep learning at the edge of chemical space

5 August 2025 by Derek Van Tilborg and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Look the Other Way: Designing 'Positive' Molecules with Negative Data via Task Arithmetic

23 July 2025 by Rıza Özçelik and others

Machine Learning, Biomolecules

Bioactivity prediction with chemical language models trained on labeled molecules

23 May 2025 by Laura Isigkeit and others at

Goethe University Frankfurt

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Deep Supramolecular Language Processing for Co-crystal Prediction

29 April 2025 by Rebecca Birolo and others

Theoretical and Computational Chemistry, Machine Learning

Enhancing deep chemical reaction prediction with advanced chirality and fragment representation

24 April 2025 by Fabrizio Mastrolorito and others

Theoretical and Computational Chemistry, Organic Chemistry

Identifying 14-3-3 interactome binding sites with deep learning

3 April 2025 by Laura Van Weesep and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Machine Learning

Generative deep learning for de novo drug design – a chemical space odyssey

2 April 2025 by Rıza Özçelik and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Machine Learning

Generative deep learning for de novo drug design – a chemical space odyssey

26 March 2025 by Rıza Özçelik and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Machine Learning

Molecular deep learning at the edge of chemical space

17 March 2025 by Derek Van Tilborg and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Scaffold Hopping with Generative Reinforcement Learning

21 February 2025 by Luke Rossen and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

The Chemistry and Biology of the Tetrodotoxin Natural Product Family

30 January 2025 by Benedikt Nißl and others

Biological and Medicinal Chemistry, Organic Chemistry

Going beyond SMILES enumeration for generative deep learning in low data regimes

17 January 2025 by Helena Brinkmann and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

peptidy: A light-weight Python library for peptide representation in machine learning

9 January 2025 by Rıza Özçelik and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Machine Learning

The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out

24 December 2024 by Rıza Özçelik and Francesca Grisoni

Biomolecules, Machine Learning

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

18 December 2024 by Emanuele Criscuolo and others

Theoretical and Computational Chemistry

Scaffold Hopping with Generative Reinforcement Learning

17 December 2024 by Luke Rossen and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Automated navigation of condensate phase behavior with active machine learning

4 December 2024 by Yannick Leurs and others at

Eindhoven University of Technology

Biological and Medicinal Chemistry, Materials Science

Deep Supramolecular Language Processing for Co-crystal Prediction

27 November 2024 by Rebecca Birolo and others

Theoretical and Computational Chemistry, Machine Learning

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

23 July 2024 by Fabrizio Mastrolorito and others

Theoretical and Computational Chemistry, Machine Learning

A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction

16 July 2024 by Rıza Özçelik and Francesca Grisoni

Biomolecules, Machine Learning

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

15 July 2024 by Fabrizio Mastrolorito and others at

Theoretical and Computational Chemistry, Machine Learning

Deep Supramolecular Language Processing for Co-crystal Prediction

18 June 2024 by Rebecca Birolo and others

Theoretical and Computational Chemistry, Machine Learning

Leveraging Deep Chemical Language Processing for Co-crystal Prediction

29 May 2024 by Rebecca Birolo and others at

Theoretical and Computational Chemistry, Machine Learning

peptidy: A light-weight Python library for peptide representation in machine learning

22 April 2024 by Rıza Özçelik and others at

Theoretical and Computational Chemistry, Machine Learning

Integrating Genetic Algorithms and Language Models for Enhanced Enzyme Design

13 March 2024 by Yves Gaëtan Nana Teukam and others at

Materials Science, Catalysis

Traversing Chemical Space with Active Deep Learning: A Computational Framework for Low-data Drug Discovery

23 February 2024 by Derek Van Tilborg and Francesca Grisoni at

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

Deep learning for low-data drug discovery: hurdles and opportunities

25 January 2024 by Derek Van Tilborg and others at

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Chemical Language Modeling with Structured State Spaces

25 January 2024 by Rıza Özçelik and others at

Eindhoven University of Technology

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

21 December 2023 by Davide Boldini and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Topics

Biological and Medicinal Chemistry Drug Discovery and Drug Delivery Systems Machine Learning Artificial Intelligence Theoretical and Computational Chemistry Chemical Biology Chemoinformatics Bioinformatics and Computational Biology Biomolecules Materials Science Catalysis Catalysts Biocatalysis Materials Chemistry Nanoscience