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Nature Computational Science|May 11, 2026
SmileyLlama: modifying large language models for directed chemical space explorationJoseph M Cavanagh, Kunyang Sun, Andrew Gritsevskiy, et al.
Nature Computational Science|May 28, 2025
A computational approach to evaluate how molecular mechanisms impact large-scale brain activityMaria Sacha, Federico Tesler, Rodrigo Cofre, et al.
Nature Computational Science|March 10, 2026
High-throughput transition-state searches in zeolite nanoporesPau Ferri-Vicedo, Alexander J Hoffman, Avni Singhal, et al.
Nature Computational Science|February 17, 2026
Learning the committor without collective variablesSergio Contreras Arredondo, Chenyu Tang, Radu A Talmazan, et al.
Nature Computational Science|April 28, 2022
A deep manifold-regularized learning model for improving phenotype prediction from multi-modal dataNam D Nguyen, Jiawei Huang, Daifeng Wang
Nature Computational Science|August 11, 2025
Probing the limitations of multimodal language models for chemistry and materials researchNawaf Alampara, Mara Schilling-Wilhelmi, Martiño Ríos-García, et al.
Nature Computational Science|August 8, 2025
Arti-'fickle' intelligence: using LLMs as a tool for inference in the political and social sciencesLisa P Argyle, Ethan C Busby, Joshua R Gubler, et al.
Nature Computational Science|August 7, 2025
A comprehensive mapping of zeolite-template chemical spaceMingrou Xie, Daniel Schwalbe-Koda, Yolanda Marcela Semanate-Esquivel, et al.
Nature Computational Science|November 13, 2025
SynGFN: learning across chemical space with generative flow-based molecular discoveryYuchen Zhu, Shuwang Li, Jihong Chen, et al.
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