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Digital Discovery
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January 20, 2025
Schedule optimization for chemical library synthesis
Qianxiang Ai, Fanwang Meng, Runzhong Wang, et al.
Digital Discovery
|
April 7, 2025
A workflow to create a high-quality protein-ligand binding dataset for training, validation, and prediction tasks
Yingze Wang, Kunyang Sun, Jie Li, et al.
Digital Discovery
|
December 12, 2024
Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines
Brittany C Haas, Melissa A Hardy, Shree Sowndarya S V, et al.
Digital Discovery
|
November 18, 2024
ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
Rolf David, Miguel de la Puente, Axel Gomez, et al.
Digital Discovery
|
October 14, 2024
Cost-informed Bayesian reaction optimization
Alexandre A Schoepfer, Jan Weinreich, Ruben Laplaza, et al.
Digital Discovery
|
September 13, 2024
What can attribution methods show us about chemical language models?
Stefan Hödl, Tal Kachman, Yoram Bachrach, et al.
Digital Discovery
|
August 9, 2024
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L Evans, Johan Bergsma, Andrius Merkys, et al.
Digital Discovery
|
August 9, 2024
Automated prediction of ground state spin for transition metal complexes
Yuri Cho, Ruben Laplaza, Sergi Vela, et al.
Digital Discovery
|
May 6, 2022
Reaction classification and yield prediction using the differential reaction fingerprint DRFP
Daniel Probst, Philippe Schwaller, Jean-Louis Reymond
Digital Discovery
|
May 6, 2022
Explainable graph neural networks for organic cages
Qi Yuan, Filip T Szczypiński, Kim E Jelfs
Page
of 14
Search research articles
Search
Showing results (31-40 of 131) with videos related to
Sort By:
Page
of 14
Digital Discovery
|
January 20, 2025
Schedule optimization for chemical library synthesis
Qianxiang Ai, Fanwang Meng, Runzhong Wang, et al.
Digital Discovery
|
April 7, 2025
A workflow to create a high-quality protein-ligand binding dataset for training, validation, and prediction tasks
Yingze Wang, Kunyang Sun, Jie Li, et al.
Digital Discovery
|
December 12, 2024
Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines
Brittany C Haas, Melissa A Hardy, Shree Sowndarya S V, et al.
Digital Discovery
|
November 18, 2024
ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
Rolf David, Miguel de la Puente, Axel Gomez, et al.
Digital Discovery
|
October 14, 2024
Cost-informed Bayesian reaction optimization
Alexandre A Schoepfer, Jan Weinreich, Ruben Laplaza, et al.
Digital Discovery
|
September 13, 2024
What can attribution methods show us about chemical language models?
Stefan Hödl, Tal Kachman, Yoram Bachrach, et al.
Digital Discovery
|
August 9, 2024
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L Evans, Johan Bergsma, Andrius Merkys, et al.
Digital Discovery
|
August 9, 2024
Automated prediction of ground state spin for transition metal complexes
Yuri Cho, Ruben Laplaza, Sergi Vela, et al.
Digital Discovery
|
May 6, 2022
Reaction classification and yield prediction using the differential reaction fingerprint DRFP
Daniel Probst, Philippe Schwaller, Jean-Louis Reymond
Digital Discovery
|
May 6, 2022
Explainable graph neural networks for organic cages
Qi Yuan, Filip T Szczypiński, Kim E Jelfs
Page
of 14