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Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models

Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models

Shuan Chen
Yousung Jung
    ELM
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Papers citing "Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models"

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Title
Challenging reaction prediction models to generalize to novel chemistry
Challenging reaction prediction models to generalize to novel chemistry
John Bradshaw
Anji Zhang
Babak Mahjour
David E. Graff
Marwin H. S. Segler
Connor W. Coley
40
1
0
11 Jan 2025
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots
Ajnabiul Hoque
Manajit Das
Mayank Baranwal
R. B. Sunoj
24
0
0
14 Jul 2024