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Digital discovery

Showing results (11-20 of 131) with videos related to

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Digital Discovery|July 7, 2025
ACES-GNN: can graph neural network learn to explain activity cliffs?Xu Chen, Dazhou Yu, Liang Zhao, et al.
Digital Discovery|June 30, 2025
PAL - parallel active learning for machine-learned potentialsChen Zhou, Marlen Neubert, Yuri Koide, et al.
Digital Discovery|December 24, 2025
Deep learning methods for 2D material electronic propertiesArtem Mishchenko, Anupam Bhattacharya, Xiangwen Wang, et al.
Digital Discovery|January 31, 2025
ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learningMax Pinheiro, Matheus de Oliveira Bispo, Rafael S Mattos, et al.
Digital Discovery|January 30, 2025
Biophysics-guided uncertainty-aware deep learning uncovers high-affinity plastic-binding peptidesAbdulelah S Alshehri, Michael T Bergman, Fengqi You, et al.
Digital Discovery|January 24, 2025
Predicting hydrogen atom transfer energy barriers using Gaussian process regressionEvgeni Ulanov, Ghulam A Qadir, Kai Riedmiller, et al.
Digital Discovery|December 9, 2024
PolyCL: contrastive learning for polymer representation learning <i>via</i> explicit and implicit augmentationsJiajun Zhou, Yijie Yang, Austin M Mroz, et al.
Digital Discovery|July 12, 2024
ProtAgents: protein discovery <i>via</i> large language model multi-agent collaborations combining physics and machine learningAlireza Ghafarollahi, Markus J Buehler
Digital Discovery|November 28, 2023
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathonKevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, et al.
Digital Discovery|November 28, 2023
A transferable double exponential potential for condensed phase simulations of small moleculesJoshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
Pageof 14

Showing results (11-20 of 131) with videos related to

Sort By:
Pageof 14
Digital Discovery|July 7, 2025
ACES-GNN: can graph neural network learn to explain activity cliffs?Xu Chen, Dazhou Yu, Liang Zhao, et al.
Digital Discovery|June 30, 2025
PAL - parallel active learning for machine-learned potentialsChen Zhou, Marlen Neubert, Yuri Koide, et al.
Digital Discovery|December 24, 2025
Deep learning methods for 2D material electronic propertiesArtem Mishchenko, Anupam Bhattacharya, Xiangwen Wang, et al.
Digital Discovery|January 31, 2025
ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learningMax Pinheiro, Matheus de Oliveira Bispo, Rafael S Mattos, et al.
Digital Discovery|January 30, 2025
Biophysics-guided uncertainty-aware deep learning uncovers high-affinity plastic-binding peptidesAbdulelah S Alshehri, Michael T Bergman, Fengqi You, et al.
Digital Discovery|January 24, 2025
Predicting hydrogen atom transfer energy barriers using Gaussian process regressionEvgeni Ulanov, Ghulam A Qadir, Kai Riedmiller, et al.
Digital Discovery|December 9, 2024
PolyCL: contrastive learning for polymer representation learning <i>via</i> explicit and implicit augmentationsJiajun Zhou, Yijie Yang, Austin M Mroz, et al.
Digital Discovery|July 12, 2024
ProtAgents: protein discovery <i>via</i> large language model multi-agent collaborations combining physics and machine learningAlireza Ghafarollahi, Markus J Buehler
Digital Discovery|November 28, 2023
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathonKevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, et al.
Digital Discovery|November 28, 2023
A transferable double exponential potential for condensed phase simulations of small moleculesJoshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
Pageof 14