Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE
Author:
Affiliation:
1. Department of Chemical Engineering, University of Washington, Seattle, Washington 98195, United States
2. escience Institute, University of Washington, Seattle, Washington 98195, United States
Funder
Bioenergy Technologies Office
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c04188
Reference55 articles.
1. Inverse Strategies for Molecular Design
2. Data Science in Chemical Engineering: Applications to Molecular Science
3. Automated design and optimization of multitarget schizophrenia drug candidates by deep learning
4. Broadly applicable and accurate protein design by integrating structure prediction networks and diffusion generative models
5. Inverse design of nanoporous crystalline reticular materials with deep generative models
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