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Digital discovery

Showing results (111-120 of 131) with videos related to

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Digital Discovery|April 17, 2023
Assessment of chemistry knowledge in large language models that generate codeAndrew D White, Glen M Hocky, Heta A Gandhi, et al.
Digital Discovery|February 9, 2026
Data augmentation in a triple transformer loop retrosynthesis modelYves Grandjean, David Kreutter, Jean-Louis Reymond
Digital Discovery|February 17, 2023
Neural network potentials for chemistry: concepts, applications and prospectsSilvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly, et al.
Digital Discovery|February 17, 2023
Evolutionary design of machine-learning-predicted bulk metallic glassesRobert M Forrest, A Lindsay Greer
Digital Discovery|December 12, 2025
Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representationsSalvatore Sorrentino, Alessandro Gussoni, Francesco Calcagno, et al.
Digital Discovery|August 14, 2025
Taskblaster: a generic framework for automated computational workflowsAsk Hjorth Larsen, Mikael J Kuisma, Tara M Boland, et al.
Digital Discovery|November 12, 2025
MaskTerial: a foundation model for automated 2D material flake detectionJan-Lucas Uslu, Alexey Nekrasov, Alexander Hermans, et al.
Digital Discovery|November 10, 2025
Prospective active transfer learning on the formal coupling of amines and carboxylic acids to form secondary alkyl bondsEunjae Shim, Ambuj Tewari, Paul M Zimmerman, et al.
Digital Discovery|November 10, 2025
FFLAME: a fragment-to-framework learning approach for MOF potentialsXiaoqi Zhang, Yutao Li, Xin Jin, et al.
Digital Discovery|October 23, 2025
Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexesWinston Gee, Abigail Doyle, Santiago Vargas, et al.
Pageof 14

Showing results (111-120 of 131) with videos related to

Sort By:
Pageof 14
Digital Discovery|April 17, 2023
Assessment of chemistry knowledge in large language models that generate codeAndrew D White, Glen M Hocky, Heta A Gandhi, et al.
Digital Discovery|February 9, 2026
Data augmentation in a triple transformer loop retrosynthesis modelYves Grandjean, David Kreutter, Jean-Louis Reymond
Digital Discovery|February 17, 2023
Neural network potentials for chemistry: concepts, applications and prospectsSilvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly, et al.
Digital Discovery|February 17, 2023
Evolutionary design of machine-learning-predicted bulk metallic glassesRobert M Forrest, A Lindsay Greer
Digital Discovery|December 12, 2025
Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representationsSalvatore Sorrentino, Alessandro Gussoni, Francesco Calcagno, et al.
Digital Discovery|August 14, 2025
Taskblaster: a generic framework for automated computational workflowsAsk Hjorth Larsen, Mikael J Kuisma, Tara M Boland, et al.
Digital Discovery|November 12, 2025
MaskTerial: a foundation model for automated 2D material flake detectionJan-Lucas Uslu, Alexey Nekrasov, Alexander Hermans, et al.
Digital Discovery|November 10, 2025
Prospective active transfer learning on the formal coupling of amines and carboxylic acids to form secondary alkyl bondsEunjae Shim, Ambuj Tewari, Paul M Zimmerman, et al.
Digital Discovery|November 10, 2025
FFLAME: a fragment-to-framework learning approach for MOF potentialsXiaoqi Zhang, Yutao Li, Xin Jin, et al.
Digital Discovery|October 23, 2025
Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexesWinston Gee, Abigail Doyle, Santiago Vargas, et al.
Pageof 14