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3D Convolution Neural Network Autoencoder for Predicting Solvent Configuration Changes in Condensed Phase Biomass Reactions

Anjana Puliyanda,Arul Mozhi Devan Padmanathan,Samir H. Mushrif,Vinay Prasad

Digital Discovery（2024）

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Abstract
Configuration changes in the solvent or melt-phase (condensed phase reactions) molecules impact reaction thermodynamics and kinetics, making it vital to assess if solvent/melt-phase molecules need to be considered explicitly in...
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