3 papers
cs.LG2026
Dynamic language model representations for multi-objective reaction optimisation
Joshua W. Sin, David Ming Segura, Bojana Ranković +8
Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on…
cs.LG2026
Bi-semantic Chemical Embedder for Joint Representation Learning of SMILES and Natural Language
David Ming Segura, Jeremy Goumaz, Joshua W. Sin +2
Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to che…
physics.chem-ph2025
Swarm Intelligence for Chemical Reaction Optimisation
Rémi Schlama, Joshua W. Sin, Ryan P. Burwood +3
Chemical reaction optimisation is essential for synthetic chemistry and pharmaceutical development, demanding the extensive exploration of many reaction parameters to achieve effic…