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Adrien Goldszal

Collaborateur·rice alumni - UdeM
Superviseur⋅e principal⋅e
Pierre-Luc Bacon
Sujets de recherche
Apprentissage par renforcement
IA pour la science
Modélisation moléculaire
Site web
Google Scholar

Publications

Discovery of Sustainable Refrigerants through Physics-Informed RL Fine-Tuning of Sequence Models
Adrien Goldszal
Diego Calanzone
Vincent Taboga
Pierre-Luc Bacon
Most refrigerants currently used in air-conditioning systems, such as hydrofluorocarbons, are potent greenhouse gases and are being phased d… (voir plus)own. Large-scale molecular screening has been applied to the search for alternatives, but in practice only about 300 refrigerants are known, and only a few additional candidates have been suggested without experimental validation. This scarcity of reliable data limits the effectiveness of purely data-driven methods. We present Refgen, a generative pipeline that integrates machine learning with physics-grounded inductive biases. Alongside fine-tuning for valid molecular generation, Refgen incorporates predictive models for critical properties, equations of state, thermochemical polynomials, and full vapor compression cycle simulations. These models enable reinforcement learning fine-tuning under thermodynamic constraints, enforcing consistency and guiding discovery toward molecules that balance efficiency, safety, and environmental impact. By embedding physics into the learning process, Refgen leverages scarce data effectively and enables de novo refrigerant discovery beyond the known set of compounds.
2025-10-30
EurIPS.cc/2025/Workshop/SIMBIOCHEM (publié)
doi.org
openreview.net
Discovery of Sustainable Refrigerants through Physics-Informed RL Fine-Tuning of Sequence Models
Adrien Goldszal
Diego Calanzone
Vincent Taboga
Pierre-Luc Bacon
Most refrigerants currently used in air-conditioning systems, such as hydrofluorocarbons, are potent greenhouse gases and are being phased d… (voir plus)own. Large-scale molecular screening has been applied to the search for alternatives, but in practice only about 300 refrigerants are known, and only a few additional candidates have been suggested without experimental validation. This scarcity of reliable data limits the effectiveness of purely data-driven methods. We present Refgen, a generative pipeline that integrates machine learning with physics-grounded inductive biases. Alongside fine-tuning for valid molecular generation, Refgen incorporates predictive models for critical properties, equations of state, thermochemical polynomials, and full vapor compression cycle simulations. These models enable reinforcement learning fine-tuning under thermodynamic constraints, enforcing consistency and guiding discovery toward molecules that balance efficiency, safety, and environmental impact. By embedding physics into the learning process, Refgen leverages scarce data effectively and enables de novo refrigerant discovery beyond the known set of compounds.
2025-09-23
ArXiv (prépublication)
arxiv.org
arxiv.org
Discovery of Sustainable Refrigerants through Physics-Informed RL Fine-Tuning of Sequence Models
Adrien Goldszal
Diego Calanzone
Vincent Taboga
Pierre-Luc Bacon
Most refrigerants currently used in air-conditioning systems, such as hydrofluorocarbons, are potent greenhouse gases and are being phased d… (voir plus)own. Large-scale molecular screening has been applied to the search for alternatives, but in practice only about 300 refrigerants are known, and only a few additional candidates have been suggested without experimental validation. This scarcity of reliable data limits the effectiveness of purely data-driven methods. We present Refgen, a generative pipeline that integrates machine learning with physics-grounded inductive biases. Alongside fine-tuning for valid molecular generation, Refgen incorporates predictive models for critical properties, equations of state, thermochemical polynomials, and full vapor compression cycle simulations. These models enable reinforcement learning fine-tuning under thermodynamic constraints, enforcing consistency and guiding discovery toward molecules that balance efficiency, safety, and environmental impact. By embedding physics into the learning process, Refgen leverages scarce data effectively and enables de novo refrigerant discovery beyond the known set of compounds.
2025-09-23
ArXiv (prépublication)
arxiv.org
arxiv.org