Dynamic language model representations for multi-objective reaction optimisation
Updated 1 h ago · first seen 11 Sept 2026
paper_01M294FPCA2FFBM97BGSRADRHX
- Published
- 11 Sept 2026
- T1 · 1 h ago
- arXiv
- 2609.11790
- T1 · 1 h ago
- Category
- cs.LG
- T1 · 1 h ago
Abstract
Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on how reaction components are represented. Established featurisations are either chemically uninformative, as with one-hot encodings, or, as with molecular descriptors, do not readily extend across chemically distinct components. For structurally and functionally diverse components, it is therefore unclear what a shared representation should contain. Constructing such a representation is itself a challenging research undertaking that must be revisited for each new reaction system. Here we bypass this step by learning the reaction representation dynamically from text. Textual descriptions of reaction conditions are encoded by a fine-tuned language model trained jointly with Gaussian process surrogates, yielding task-adaptive representations within a multi-objective Bayesian optimisation loop. Across nickel- and palladium-catalysed cross-couplings in both sequential and parallel experimentation regimes, this approach reaches optimisation convergence in fewer experiments than descriptor libraries or one-hot encoding. Applied prospectively to a palladium-catalysed cyanation spanning mixed ligand denticity and heterogeneous additives, and to a three-objective asymmetric hydrogenation across chiral iridium and ruthenium catalyst families, two rounds of high-throughput experimentation (192 reactions, under 3% of each design space) delivered conditions translating directly to gram scale in 94% and 84% isolated yield, the latter at 99.6% enantiomeric excess.
Authors 11
Joshua W. Sin, David Ming Segura, Bojana Rankovi\'c, Siu Lun Chau, Marius D. R. Lutz, Andrea Anelli, Ryan P. Burwood, Kurt P\"untener, Maximilian J. Notheis, Raphael Bigler, Philippe Schwaller
Specification
- Official page
Source:arXiv (Atom API + RSS)T1observed 1 h agohigh
- Arxiv announce type
- new
Source:arXiv (Atom API + RSS)T1observed 1 h agohigh
- arXiv id
- 2609.11790
Source:arXiv (Atom API + RSS)T1observed 1 h agohigh
- Categories
- cs.LG
Source:arXiv (Atom API + RSS)T1observed 1 h agohigh
Source:arXiv (Atom API + RSS)T1observed 1 h agohigh
- Primary category
- cs.LG
Source:arXiv (Atom API + RSS)T1observed 1 h agohigh
- Published
- 11 Sept 2026
Source:arXiv (Atom API + RSS)T1observed 1 h agohigh
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Claim history · Abstract
Abstractabstract1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on how reaction components are represented. Established featurisations are either chemically uninformative, as with one-hot encodings, or, as with molecular descriptors, do not readily extend across chemically distinct components. For structurally and functionally diverse components, it is therefore unclear what a shared representation should contain. Constructing such a representation is itself a challenging research undertaking that must be revisited for each new reaction system. Here we bypass this step by learning the reaction representation dynamically from text. Textual descriptions of reaction conditions are encoded by a fine-tuned language model trained jointly with Gaussian process surrogates, yielding task-adaptive representations within a multi-objective Bayesian optimisation loop. Across nickel- and palladium-catalysed cross-couplings in both sequential and parallel experimentation regimes, this approach reaches optimisation convergence in fewer experiments than descriptor libraries or one-hot encoding. Applied prospectively to a palladium-catalysed cyanation spanning mixed ligand denticity and heterogeneous additives, and to a three-objective asymmetric hydrogenation across chiral iridium and ruthenium catalyst families, two rounds of high-throughput experimentation (192 reactions, under 3% of each design space) delivered conditions translating directly to gram scale in 94% and 84% isolated yield, the latter at 99.6% enantiomeric excess. | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
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New paper: Dynamic language model representations for multi-objective reaction optimisation
arxiv
| Source | Document | Type | Tier | Last observed | Snapshots |
|---|---|---|---|---|---|
| arXiv (Atom API + RSS) | rss.arxiv.org/rss/cs.LG | feed | T1· Official | 1 h ago | 1 |
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