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Inorganic Chemistry
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March 6, 2019
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
Jon Paul Janet, Fang Liu, Aditya Nandy, et al.
Communications Chemistry
|
April 27, 2023
Automated relative binding free energy calculations from SMILES to ΔΔG
J Harry Moore, Christian Margreitter, Jon Paul Janet, et al.
Journal of Chemical Information and Modeling
|
March 27, 2024
HSQC Spectra Simulation and Matching for Molecular Identification
Martin Priessner, Richard J Lewis, Magnus J Johansson, 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.
Chemical Science
|
April 9, 2026
Synthesizability <i>via</i> reward engineering: expanding generative molecular design into synthetic space
Dominik Dekleva, Alexey Voronov, Jon Paul Janet, et al.
Angewandte Chemie (International Ed. in English)
|
November 26, 2025
Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model
Martin Priessner, Richard J Lewis, Isak Lemurell, et al.
The Journal of Physical Chemistry. A
|
April 1, 2020
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
Michael G Taylor, Tzuhsiung Yang, Sean Lin, et al.
Journal of Cheminformatics
|
December 9, 2024
Human-in-the-loop active learning for goal-oriented molecule generation
Yasmine Nahal, Janosch Menke, Julien Martinelli, 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 4
Search research articles
Search
Showing results (21-30 of 35) with videos related to
Sort By:
Page
of 4
Inorganic Chemistry
|
March 6, 2019
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
Jon Paul Janet, Fang Liu, Aditya Nandy, et al.
Communications Chemistry
|
April 27, 2023
Automated relative binding free energy calculations from SMILES to ΔΔG
J Harry Moore, Christian Margreitter, Jon Paul Janet, et al.
Journal of Chemical Information and Modeling
|
March 27, 2024
HSQC Spectra Simulation and Matching for Molecular Identification
Martin Priessner, Richard J Lewis, Magnus J Johansson, 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.
Chemical Science
|
April 9, 2026
Synthesizability <i>via</i> reward engineering: expanding generative molecular design into synthetic space
Dominik Dekleva, Alexey Voronov, Jon Paul Janet, et al.
Angewandte Chemie (International Ed. in English)
|
November 26, 2025
Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model
Martin Priessner, Richard J Lewis, Isak Lemurell, et al.
The Journal of Physical Chemistry. A
|
April 1, 2020
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
Michael G Taylor, Tzuhsiung Yang, Sean Lin, et al.
Journal of Cheminformatics
|
December 9, 2024
Human-in-the-loop active learning for goal-oriented molecule generation
Yasmine Nahal, Janosch Menke, Julien Martinelli, 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 4