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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…