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Jon Paul Janet

Showing results (11-20 of 35) with videos related to

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Bioorganic & Medicinal Chemistry|July 19, 2021
De novo design with deep generative models based on 3D similarity scoringKostas Papadopoulos, Kathryn A Giblin, Jon Paul Janet, et al.
Chemical Science|October 8, 2019
A quantitative uncertainty metric controls error in neural network-driven chemical discoveryJon Paul Janet, Chenru Duan, Tzuhsiung Yang, et al.
Accounts of Chemical Research|January 22, 2021
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles DesignJon Paul Janet, Chenru Duan, Aditya Nandy, et al.
Nature Communications|February 26, 2024
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity settingDavid Buterez, Jon Paul Janet, Steven J Kiddle, et al.
Journal of Chemical Theory and Computation|March 13, 2019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning ModelsChenru Duan, Jon Paul Janet, Fang Liu, et al.
Communications Chemistry|November 29, 2023
Modelling local and general quantum mechanical properties with attention-based poolingDavid Buterez, Jon Paul Janet, Steven J Kiddle, et al.
Chemical Science|March 15, 2024
Sample efficient reinforcement learning with active learning for molecular designMichael 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 generationJulian Cremer, Ross Irwin, Alessandro Tibo, et al.
The Journal of Chemical Physics|February 20, 2022
Representations and strategies for transferable machine learning improve model performance in chemical discoveryDaniel R Harper, Aditya Nandy, Naveen Arunachalam, et al.
Journal of Cheminformatics|August 8, 2024
Evaluation of reinforcement learning in transformer-based molecular designJiazhen He, Alessandro Tibo, Jon Paul Janet, et al.
Pageof 4

Showing results (11-20 of 35) with videos related to

Sort By:
Pageof 4
Bioorganic & Medicinal Chemistry|July 19, 2021
De novo design with deep generative models based on 3D similarity scoringKostas Papadopoulos, Kathryn A Giblin, Jon Paul Janet, et al.
Chemical Science|October 8, 2019
A quantitative uncertainty metric controls error in neural network-driven chemical discoveryJon Paul Janet, Chenru Duan, Tzuhsiung Yang, et al.
Accounts of Chemical Research|January 22, 2021
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles DesignJon Paul Janet, Chenru Duan, Aditya Nandy, et al.
Nature Communications|February 26, 2024
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity settingDavid Buterez, Jon Paul Janet, Steven J Kiddle, et al.
Journal of Chemical Theory and Computation|March 13, 2019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning ModelsChenru Duan, Jon Paul Janet, Fang Liu, et al.
Communications Chemistry|November 29, 2023
Modelling local and general quantum mechanical properties with attention-based poolingDavid Buterez, Jon Paul Janet, Steven J Kiddle, et al.
Chemical Science|March 15, 2024
Sample efficient reinforcement learning with active learning for molecular designMichael 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 generationJulian Cremer, Ross Irwin, Alessandro Tibo, et al.
The Journal of Chemical Physics|February 20, 2022
Representations and strategies for transferable machine learning improve model performance in chemical discoveryDaniel R Harper, Aditya Nandy, Naveen Arunachalam, et al.
Journal of Cheminformatics|August 8, 2024
Evaluation of reinforcement learning in transformer-based molecular designJiazhen He, Alessandro Tibo, Jon Paul Janet, et al.
Pageof 4