Determining molecules to implement in refrigeration systems

A method, comprising:

• training a machine learning model to predict one or more properties of a molecule, the one or more properties including at least one of a temperature of fusion (Tfusion) or an entropy of fusion (ΔSfusion), the machine learning model trained based on a sample of molecules;
• applying the machine learning model to a plurality of molecules to predict the one or more properties for molecules of the plurality of molecules;
• determining a plurality of candidate molecules from the plurality of molecules, the plurality of candidate molecules determined based on the one or more properties predicted for molecules of the plurality of molecules;
• and
• determining a target molecule of the plurality of candidate molecules to implement in a refrigeration system, wherein determining the plurality of candidate molecules comprises:
• determining molecules of the plurality of molecules having Tfusion greater than a first threshold and ΔSfusion less than a second threshold.

A non-transitory computer readable medium storing instructions operable to cause one or more processors to perform operations comprising:

• determining a plurality of molecules from a database having elements restricted to one or more of carbon, hydrogen, oxygen, nitrogen, bromine, chlorine, fluorine, and sulfur;
• determining a sample of molecules from the plurality of molecules;
• training a machine learning model to predict one or more properties of a molecule, the one or more properties indicating susceptibility to a Barocaloric effect, the machine learning model trained based on the sample of molecules;
• applying the machine learning model to the plurality of molecules to predict the one or more properties for molecules of the plurality of molecules;
• determining a plurality of candidate molecules from the plurality of molecules, the plurality of candidate molecules determined based on the one or more properties predicted for molecules of the plurality of molecules;
• and
• determining a target molecule of the plurality of candidate molecules to implement in a refrigeration system, wherein the database includes at least 109 molecules, the plurality of molecules includes at least 106 molecules, and the plurality of candidate molecules includes at least 103 molecules.