Nov 15, 2022 · Author Correction: A generalized-template-based graph neural network for accurate organic reactivity prediction · 1168 Accesses · Metrics details.
Here, we propose a chemistry-motivated graph neural network called LocalTransform, which learns organic reactivity based on generalized reaction templates to ...
Nov 15, 2022 · Here, we present LocalMapper, an ML model that learns correct AAM from chemist-labeled reactions via human-in-the-loop machine learning. We show ...
Here, we propose a chemistry-motivated graph neural network called LocalTransform, which learns organic reactivity based on generalized reaction templates to ...
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Apr 25, 2024 · Author Correction: A generalized-template-based graph neural network for accurate organic reactivity prediction. Nat. Mac. Intell. 4(11) ...
A generalized-template-based graph neural network for accurate organic reactivity prediction ... Authors: Shuan Chen, Yousung Jung. Funder National Research ...
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Shuan Chen , Yousung Jung : Author Correction: A generalized-template-based graph neural network for accurate organic reactivity prediction.
Jun 28, 2023 · A generalized-template-based graph neural network for ac- curate organic reactivity prediction. Nature Machine In- telligence, 4:1–9, 09 ...
Mar 13, 2024 · Here, we introduce a knowledge-based approach to identify prediction confidence by examining the presence of a reaction template derived from ...
This work demonstrates that Transformer Neural Networks learn atom-mapping information between products and reactants without supervision or human labeling, ...