One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions
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arXiv
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| Autores principales: | , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866916630897885184 |
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| author | Schmid, Stefan P. Rajaonson, Ella Miray Ser, Cher Tian Haddadnia, Mohammad Leong, Shi Xuan Aspuru-Guzik, Alán Kristiadi, Agustinus Jorner, Kjell Strieth-Kalthoff, Felix |
| author_facet | Schmid, Stefan P. Rajaonson, Ella Miray Ser, Cher Tian Haddadnia, Mohammad Leong, Shi Xuan Aspuru-Guzik, Alán Kristiadi, Agustinus Jorner, Kjell Strieth-Kalthoff, Felix |
| contents | General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical impact since those general parameters can be transferred to related tasks without the need for laborious and time-intensive re-optimization. While Bayesian optimization (BO) is widely applied to find optimal parameter sets for specific tasks, it has remained underused in experiment planning towards such general optima. In this work, we consider the real-world problem of condition optimization for chemical reactions to study how performing generality-oriented BO can accelerate the identification of general optima, and whether these optima also translate to unseen examples. This is achieved through a careful formulation of the problem as an optimization over curried functions, as well as systematic evaluations of generality-oriented strategies for optimization tasks on real-world experimental data. We find that for generality-oriented optimization, simple myopic optimization strategies that decouple parameter and task selection perform comparably to more complex ones, and that effective optimization is merely determined by an effective exploration of both parameter and task space. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_18966 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions Schmid, Stefan P. Rajaonson, Ella Miray Ser, Cher Tian Haddadnia, Mohammad Leong, Shi Xuan Aspuru-Guzik, Alán Kristiadi, Agustinus Jorner, Kjell Strieth-Kalthoff, Felix Machine Learning J.2 General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical impact since those general parameters can be transferred to related tasks without the need for laborious and time-intensive re-optimization. While Bayesian optimization (BO) is widely applied to find optimal parameter sets for specific tasks, it has remained underused in experiment planning towards such general optima. In this work, we consider the real-world problem of condition optimization for chemical reactions to study how performing generality-oriented BO can accelerate the identification of general optima, and whether these optima also translate to unseen examples. This is achieved through a careful formulation of the problem as an optimization over curried functions, as well as systematic evaluations of generality-oriented strategies for optimization tasks on real-world experimental data. We find that for generality-oriented optimization, simple myopic optimization strategies that decouple parameter and task selection perform comparably to more complex ones, and that effective optimization is merely determined by an effective exploration of both parameter and task space. |
| title | One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions |
| topic | Machine Learning J.2 |
| url | https://arxiv.org/abs/2502.18966 |