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Digital discovery

Showing results (81-90 of 131) with videos related to

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Digital Discovery|January 23, 2026
Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property predictionAlejandra Hinostroza Caldas, Artem Kokorin, Alexandre Tkatchenko, et al.
Digital Discovery|January 16, 2025
Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main proteaseBen Cree, Mateusz K Bieniek, Siddique Amin, et al.
Digital Discovery|December 27, 2024
A hitchhiker's guide to deep chemical language processing for bioactivity predictionRıza Özçelik, Francesca Grisoni
Digital Discovery|December 9, 2024
Substrate prediction for RiPP biosynthetic enzymes <i>via</i> masked language modeling and transfer learningJoseph D Clark, Xuenan Mi, Douglas A Mitchell, et al.
Digital Discovery|December 9, 2024
A fully automated platform for photoinitiated RAFT polymerizationJules Lee, Prajakatta Mulay, Matthew J Tamasi, et al.
Digital Discovery|December 6, 2023
Automated MUltiscale simulation environmentAlbert Sabadell-Rendón, Kamila Kaźmierczak, Santiago Morandi, et al.
Digital Discovery|November 28, 2023
Density functional theory and machine learning for electrochemical square-scheme prediction: an application to quinone-type molecules relevant to redox flow batteriesArsalan Hashemi, Reza Khakpour, Amir Mahdian, et al.
Digital Discovery|November 28, 2023
Alchemical analysis of FDA approved drugsMarkus Orsi, Daniel Probst, Philippe Schwaller, et al.
Digital Discovery|June 14, 2023
Beyond ManifoldEM: geometric relationships between manifold embeddings of a continuum of 3D molecular structures and their 2D projectionsEvan Seitz, Joachim Frank, Peter Schwander
Digital Discovery|June 14, 2023
Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactionsOliver Schilter, Alain Vaucher, Philippe Schwaller, et al.
Pageof 14

Showing results (81-90 of 131) with videos related to

Sort By:
Pageof 14
Digital Discovery|January 23, 2026
Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property predictionAlejandra Hinostroza Caldas, Artem Kokorin, Alexandre Tkatchenko, et al.
Digital Discovery|January 16, 2025
Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main proteaseBen Cree, Mateusz K Bieniek, Siddique Amin, et al.
Digital Discovery|December 27, 2024
A hitchhiker's guide to deep chemical language processing for bioactivity predictionRıza Özçelik, Francesca Grisoni
Digital Discovery|December 9, 2024
Substrate prediction for RiPP biosynthetic enzymes <i>via</i> masked language modeling and transfer learningJoseph D Clark, Xuenan Mi, Douglas A Mitchell, et al.
Digital Discovery|December 9, 2024
A fully automated platform for photoinitiated RAFT polymerizationJules Lee, Prajakatta Mulay, Matthew J Tamasi, et al.
Digital Discovery|December 6, 2023
Automated MUltiscale simulation environmentAlbert Sabadell-Rendón, Kamila Kaźmierczak, Santiago Morandi, et al.
Digital Discovery|November 28, 2023
Density functional theory and machine learning for electrochemical square-scheme prediction: an application to quinone-type molecules relevant to redox flow batteriesArsalan Hashemi, Reza Khakpour, Amir Mahdian, et al.
Digital Discovery|November 28, 2023
Alchemical analysis of FDA approved drugsMarkus Orsi, Daniel Probst, Philippe Schwaller, et al.
Digital Discovery|June 14, 2023
Beyond ManifoldEM: geometric relationships between manifold embeddings of a continuum of 3D molecular structures and their 2D projectionsEvan Seitz, Joachim Frank, Peter Schwander
Digital Discovery|June 14, 2023
Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactionsOliver Schilter, Alain Vaucher, Philippe Schwaller, et al.
Pageof 14