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Journal of Cheminformatics
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February 26, 2025
kMoL: an open-source machine and federated learning library for drug discovery
Romeo Cozac, Haris Hasic, Jun Jin Choong, et al.
Journal of Cheminformatics
|
February 27, 2025
Improving route development using convergent retrosynthesis planning
Paula Torren-Peraire, Jonas Verhoeven, Dorota Herman, et al.
Journal of Cheminformatics
|
August 7, 2024
Hamiltonian diversity: effectively measuring molecular diversity by shortest Hamiltonian circuits
Xiuyuan Hu, Guoqing Liu, Quanming Yao, et al.
Journal of Cheminformatics
|
August 8, 2024
An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package
Felix Bänsch, Mirco Daniel, Harald Lanig, et al.
Journal of Cheminformatics
|
August 2, 2024
PETA: evaluating the impact of protein transfer learning with sub-word tokenization on downstream applications
Yang Tan, Mingchen Li, Ziyi Zhou, et al.
Journal of Cheminformatics
|
July 31, 2024
Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data
Chengwei Zhang, Yushuang Zhai, Ziyang Gong, et al.
Journal of Cheminformatics
|
August 14, 2024
Metis: a python-based user interface to collect expert feedback for generative chemistry models
Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, et al.
Journal of Cheminformatics
|
August 16, 2024
Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow
José T Moreira-Filho, Dhruv Ranganath, Mike Conway, et al.
Journal of Cheminformatics
|
June 27, 2024
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry
Lung-Yi Chen, Yi-Pei Li
Journal of Cheminformatics
|
December 28, 2022
Visualizing chemical space networks with RDKit and NetworkX
Vincent F Scalfani, Vishank D Patel, Avery M Fernandez
Page
of 137
Search research articles
Search
Showing results (771-780 of 1,363) with videos related to
Sort By:
Page
of 137
Journal of Cheminformatics
|
February 26, 2025
kMoL: an open-source machine and federated learning library for drug discovery
Romeo Cozac, Haris Hasic, Jun Jin Choong, et al.
Journal of Cheminformatics
|
February 27, 2025
Improving route development using convergent retrosynthesis planning
Paula Torren-Peraire, Jonas Verhoeven, Dorota Herman, et al.
Journal of Cheminformatics
|
August 7, 2024
Hamiltonian diversity: effectively measuring molecular diversity by shortest Hamiltonian circuits
Xiuyuan Hu, Guoqing Liu, Quanming Yao, et al.
Journal of Cheminformatics
|
August 8, 2024
An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package
Felix Bänsch, Mirco Daniel, Harald Lanig, et al.
Journal of Cheminformatics
|
August 2, 2024
PETA: evaluating the impact of protein transfer learning with sub-word tokenization on downstream applications
Yang Tan, Mingchen Li, Ziyi Zhou, et al.
Journal of Cheminformatics
|
July 31, 2024
Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data
Chengwei Zhang, Yushuang Zhai, Ziyang Gong, et al.
Journal of Cheminformatics
|
August 14, 2024
Metis: a python-based user interface to collect expert feedback for generative chemistry models
Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, et al.
Journal of Cheminformatics
|
August 16, 2024
Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow
José T Moreira-Filho, Dhruv Ranganath, Mike Conway, et al.
Journal of Cheminformatics
|
June 27, 2024
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry
Lung-Yi Chen, Yi-Pei Li
Journal of Cheminformatics
|
December 28, 2022
Visualizing chemical space networks with RDKit and NetworkX
Vincent F Scalfani, Vishank D Patel, Avery M Fernandez
Page
of 137