Sep 15, 2022 · Here, we propose a chemistry-motivated graph neural network called LocalTransform, which learns organic reactivity based on generalized reaction ...
Here, we propose a chemistry-motivated graph neural network called LocalTransform, which learns organic reactivity based on generalized reaction templates to ...
Here, we propose a chemistry-motivated graph neural network called LocalTransform, which learns organic reactivity based on generalized reaction templates to ...
A Generalized Template-Based Graph Neural Network for Accurate Organic Reactivity Prediction, Nat Mach Intell 2022. License. This project is covered under the ...
Nov 15, 2022 · Author Correction: A generalized-template-based graph neural network for accurate organic reactivity prediction · 1143 Accesses · Metrics details.
Schwaller, P., Gaudin, T., Lányi, D., Bekas, C. & Laino, T. 'Found in translation': predicting outcomes of complex organic chemistry reactions using neural ...
Apr 25, 2024 · Shuan Chen , Yousung Jung : A generalized-template-based graph neural network for accurate organic reactivity prediction. Nat. Mac. Intell.
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Sep 16, 2022 · Here are a few peer-reviewed ones: 1. Optimize the hyperparameter of LocalRetro (O-GNN, ICLR 2023) 2. Pretrain the model on the test set (R- ...
A generalized-template-based graph neural network for accurate organic reactivity prediction ... predict organic chemical reactions based on a knowledge base ...