Vincent Taboga

Discovery of Sustainable Refrigerants through Physics-Informed RL Fine-Tuning of Sequence Models

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

Discovery of Sustainable Refrigerants through Physics-Informed RL Fine-Tuning of Sequence Models

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

What Matters when Modeling Human Behavior using Imitation Learning?

As AI systems become increasingly embedded in human decision-making process, aligning their behavior with human values is critical to ensuri… (voir plus)ng safe and trustworthy deployment. A central approach to AI Alignment called Imitation Learning (IL), trains a learner to directly mimic desirable human behaviors from expert demonstrations. However, standard IL methods assume that (1) experts act to optimize expected returns; (2) expert policies are Markovian. Both assumptions are inconsistent with empirical findings from behavioral economics, according to which humans are (1) risk-sensitive; and (2) make decisions based on past experience. In this work, we examine the implications of risk sensitivity for IL and show that standard approaches do not capture all optimal policies under risk-sensitive decision criteria. By characterizing these expert policies, we identify key limitations of existing IL algorithms in replicating expert performance in risk-sensitive settings. Our findings underscore the need for new IL frameworks that account for both risk-aware preferences and temporal dependencies to faithfully align AI behavior with human experts.

2025-06-10

ICML.cc/2025/Workshop/MoFA (poster)

openreview.net

A Distributed ADMM-based Deep Learning Approach for Thermal Control in Multi-Zone Buildings

Vincent Taboga

Hanane Dagdougui

The surge in electricity use, coupled with the dependency on intermittent renewable energy sources, poses significant hurdles to effectively… (voir plus) managing power grids, particularly during times of peak demand. Demand Response programs and energy conservation measures are essential to operate energy grids while ensuring a responsible use of our resources This research combines distributed optimization using ADMM with Deep Learning models to plan indoor temperature setpoints effectively. A two-layer hierarchical structure is used, with a central building coordinator at the upper layer and local controllers at the thermal zone layer. The coordinator must limit the building's maximum power by translating the building's total power to local power targets for each zone. Local controllers can modify the temperature setpoints to meet the local power targets. The resulting control algorithm, called Distributed Planning Networks, is designed to be both adaptable and scalable to many types of buildings, tackling two of the main challenges in the development of such systems. The proposed approach is tested on an 18-zone building modeled in EnergyPlus. The algorithm successfully manages Demand Response peak events.

2025-01-01

IEEE Transactions on Automation Science and Engineering (publié)

doi.org

arxiv.org

A Distributed ADMM-Based Deep Learning Approach for Thermal Control in Multi-Zone Buildings Under Demand Response Events.

Vincent Taboga

Hanane Dagdougui

2025-01-01

IEEE Trans Autom. Sci. Eng. (publié)

doi.org

arxiv.org

Neural differential equations for temperature control in buildings under demand response programs