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Nature Computational Science|March 3, 2026
TANGO: direct optimization of constrained synthesizability for generative molecular designJeff Guo, Philippe SchwallerChemical Science|March 24, 2025
Directly optimizing for synthesizability in generative molecular design using retrosynthesis modelsJeff Guo, Philippe SchwallerJACS Au|June 28, 2024
Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement LearningJeff Guo, Philippe SchwallerChimia|December 4, 2023
Bayesian Optimization for Chemical ReactionsJeff Guo, Bojana Ranković, Philippe SchwallerDigital Discovery|August 18, 2025
Tango*: constrained synthesis planning using chemically informed value functionsDaniel Armstrong, Zlatko Jončev, Jeff Guo, et al.The Journal of Chemical Physics|April 10, 2024
Molecular hypergraph neural networksJunwu Chen, Philippe SchwallerCommunications Chemistry|January 14, 2025
Human interpretable structure-property relationships in chemistry using explainable machine learning and large language modelsGeemi P Wellawatte, Philippe SchwallerEnvironmental Science & Technology|February 27, 2025
Predicting Toxicity toward Nitrifiers by Attention-Enhanced Graph Neural Networks and Transfer Learning from Baseline ToxicityKunyang Zhang, Philippe Schwaller, Kathrin FennerDigital Discovery|May 6, 2022
Reaction classification and yield prediction using the differential reaction fingerprint DRFPDaniel Probst, Philippe Schwaller, Jean-Louis ReymondChemical Science|July 14, 2021
Predicting enzymatic reactions with a molecular transformerDavid Kreutter, Philippe Schwaller, Jean-Louis ReymondPageof 6