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The Journal of Physical Chemistry. A
|
November 3, 2017
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships
Jon Paul Janet, Heather J Kulik
Chemical Science
|
August 30, 2018
Predicting electronic structure properties of transition metal complexes with neural networks
Jon Paul Janet, Heather J Kulik
Current Opinion in Structural Biology
|
March 26, 2023
Artificial intelligence in molecular de novo design: Integration with experiment
Jon Paul Janet, Lewis Mervin, Ola Engkvist
Journal of Chemical Information and Modeling
|
June 19, 2026
Finding Balance: Multiobjective Optimization in Molecular Generative Modeling
Laura Landolfi, Bruno Catalanotti, Jon Paul Janet
The Journal of Physical Chemistry Letters
|
February 10, 2018
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
Jon Paul Janet, Lydia Chan, Heather J Kulik
The Journal of Chemical Physics
|
November 23, 2017
Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
Akash Bajaj, Jon Paul Janet, Heather J Kulik
ACS Central Science
|
April 29, 2020
Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization
Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, et al.
Journal of Chemical Information and Modeling
|
April 14, 2023
MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning
David Buterez, Jon Paul Janet, Steven J Kiddle, 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.
Page
of 4
Search research articles
Search
Showing results (1-10 of 35) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry. A
|
November 3, 2017
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships
Jon Paul Janet, Heather J Kulik
Chemical Science
|
August 30, 2018
Predicting electronic structure properties of transition metal complexes with neural networks
Jon Paul Janet, Heather J Kulik
Current Opinion in Structural Biology
|
March 26, 2023
Artificial intelligence in molecular de novo design: Integration with experiment
Jon Paul Janet, Lewis Mervin, Ola Engkvist
Journal of Chemical Information and Modeling
|
June 19, 2026
Finding Balance: Multiobjective Optimization in Molecular Generative Modeling
Laura Landolfi, Bruno Catalanotti, Jon Paul Janet
The Journal of Physical Chemistry Letters
|
February 10, 2018
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
Jon Paul Janet, Lydia Chan, Heather J Kulik
The Journal of Chemical Physics
|
November 23, 2017
Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
Akash Bajaj, Jon Paul Janet, Heather J Kulik
ACS Central Science
|
April 29, 2020
Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization
Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, et al.
Journal of Chemical Information and Modeling
|
April 14, 2023
MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning
David Buterez, Jon Paul Janet, Steven J Kiddle, 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.
Page
of 4