Alan Aspuru-Guzik

Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts

arXiv 2025

Efficient Evolutionary Search Over Chemical Space with Large Language Models

arXiv 2024

Errors are Useful Prompts: Instruction Guided Task Programming with Verifier-Assisted Iterative Prompting

arXiv 2023

nach0: Multimodal Natural and Chemical Languages Foundation Model

arXiv 2023

Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

arXiv 2022

Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation

arXiv 2019

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

arXiv 2018

Convolutional Networks on Graphs for Learning Molecular Fingerprints

convolutional-networks-on-graphs-for-learning-1

Marta Skreta

AkshatKumar Nigam

Alex Zhavoronkov

Daniil Polykovskiy

Kirill Neklyudov

Aastha Jhunjhunwala

Aleksey Artamonov

Alex Aliper

Alexander Tong

Alexander Zhebrak