From the 2 of 35 linked papers with an AI index.
35 papers
Strategy-first synthesis planning for complex natural products
Daniel Armstrong, Xuan-Vu Nguyen, Octavian Susanu +15
The total synthesis of a complex molecule is among the most demanding intellectual and experimental feats in chemistry: a chemist must plan many steps ahead for how to assemble sim…
Bi-semantic Chemical Embedder for Joint Representation Learning of SMILES and Natural Language
David Ming Segura, Jeremy Goumaz, Joshua W. Sin +3
Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to che…
Sample Efficient Generative Optimization for Molecular Design
Sarina Kopf, Cristina Nevado, Philippe Schwaller
The paper proposes SEGO, a Bayesian optimization framework that steers a generative model to propose molecules, achieving strong molecular design performance with far fewer expensi…
Agentic generation of verifiable rules for deterministic, self-expanding reaction classification
Daniel Armstrong, Maarten Dobbelaere, Valentas Olikauskas +4
The paper introduces an automated system where multiple large language models classify chemical reactions and generate verifiable reaction rules, expanding a reaction taxonomy from…
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces
Zongmin Zhang, Yuyang Lou, Bowen Zhang +6
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computatio…
Generative Molecular Design with Steerable and Granular Synthesizability Control
Jeff Guo, VÃctor Sabanza-Gil, Olha Semenenko +20
Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly…