WEISS: Wasserstein efficient sampling strategy for LLMs in drug design

Autoregressive models have gained popularity in the field of drug design due to their capability to sample novel molecules from a vast chemical space efficiently. Sampling novel and diverse molecules in an efficient manner is a crucial aspect, as it is important for downstream tasks such as reinforc...

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Bibliographic Details

Published in:	Machine Learning: Science and Technology
Main Authors:	Riccardo Tedoldi, Junyong Li, Ola Engkvist, Andrea Passerini, Annie M Westerlund, Alessandro Tibo
Format:	Article
Language:	English
Published:	IOP Publishing 2025-01-01
Subjects:	drug design autoencoders efficient sampling LLMs
Online Access:	https://doi.org/10.1088/2632-2153/addc33