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Journal of Chemical Information and Modeling
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November 1, 2024
Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites
Gustav Olanders, Giulia Testa, Alessandro Tibo, et al.
Journal of Cheminformatics
|
May 30, 2026
Assessing the factors influencing the quality of pocket-conditioned 3D generative models
Kunyu Wang, Helen Lai, Ross Irwin, et al.
Nature Communications
|
August 25, 2024
Exhaustive local chemical space exploration using a transformer model
Alessandro Tibo, Jiazhen He, Jon Paul Janet, et al.
Chemical Science
|
March 15, 2024
Sample efficient reinforcement learning with active learning for molecular design
Michael Dodds, Jeff Guo, Thomas Löhr, et al.
Nature Computational Science
|
May 28, 2026
FLOWR: flow matching for structure-aware de novo, interaction- and fragment-based ligand generation
Julian Cremer, Ross Irwin, Alessandro Tibo, et al.
Journal of Cheminformatics
|
August 8, 2024
Evaluation of reinforcement learning in transformer-based molecular design
Jiazhen He, Alessandro Tibo, Jon Paul Janet, et al.
Journal of Cheminformatics
|
February 21, 2024
Reinvent 4: Modern AI-driven generative molecule design
Hannes H Loeffler, Jiazhen He, Alessandro Tibo, et al.
Journal of Chemical Information and Modeling
|
April 11, 2024
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
Annie M Westerlund, Siva Manohar Koki, Supriya Kancharla, et al.
Journal of Cheminformatics
|
May 2, 2026
Improving protein-ligand complex generation with force field guidance
Helen Lai, Tingyu Wang, Hassan Sirelkhatim, et al.
Chemical Science
|
April 18, 2025
PepINVENT: generative peptide design beyond natural amino acids
Gökçe Geylan, Jon Paul Janet, Alessandro Tibo, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 12) with videos related to
Sort By:
Page
of 2
Journal of Chemical Information and Modeling
|
November 1, 2024
Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites
Gustav Olanders, Giulia Testa, Alessandro Tibo, et al.
Journal of Cheminformatics
|
May 30, 2026
Assessing the factors influencing the quality of pocket-conditioned 3D generative models
Kunyu Wang, Helen Lai, Ross Irwin, et al.
Nature Communications
|
August 25, 2024
Exhaustive local chemical space exploration using a transformer model
Alessandro Tibo, Jiazhen He, Jon Paul Janet, et al.
Chemical Science
|
March 15, 2024
Sample efficient reinforcement learning with active learning for molecular design
Michael Dodds, Jeff Guo, Thomas Löhr, et al.
Nature Computational Science
|
May 28, 2026
FLOWR: flow matching for structure-aware de novo, interaction- and fragment-based ligand generation
Julian Cremer, Ross Irwin, Alessandro Tibo, et al.
Journal of Cheminformatics
|
August 8, 2024
Evaluation of reinforcement learning in transformer-based molecular design
Jiazhen He, Alessandro Tibo, Jon Paul Janet, et al.
Journal of Cheminformatics
|
February 21, 2024
Reinvent 4: Modern AI-driven generative molecule design
Hannes H Loeffler, Jiazhen He, Alessandro Tibo, et al.
Journal of Chemical Information and Modeling
|
April 11, 2024
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
Annie M Westerlund, Siva Manohar Koki, Supriya Kancharla, et al.
Journal of Cheminformatics
|
May 2, 2026
Improving protein-ligand complex generation with force field guidance
Helen Lai, Tingyu Wang, Hassan Sirelkhatim, et al.
Chemical Science
|
April 18, 2025
PepINVENT: generative peptide design beyond natural amino acids
Gökçe Geylan, Jon Paul Janet, Alessandro Tibo, et al.
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of 2