Methods for providing polymer membranes for solvent separation

A system for polymer membrane design for solvent separation, comprising:

• a processor;
• and
• a memory storing instructions that, when executed by the processor, cause the processor to:
• receive a combined dataset comprising experimental diffusivity data and simulated diffusivity data for polymer-solvent systems;
• train a multi-task machine learning model on the combined dataset, wherein the multi-task machine learning model comprises a neural network architecture configured to learn from both the experimental diffusivity data and the simulated diffusivity data;
• incorporate a physics-enforced constraint into the multi-task machine learning model, wherein the physics-enforced constraint encodes a relationship between solvent diffusivity and at least one of solvent molar volume or temperature;
• generate diffusivity predictions for a set of polymer candidates using the trained multi-task machine learning model;
• compute permeability and ideal permselectivity for each polymer candidate in the set based on the diffusivity predictions;
• and
• output polymer membrane candidates having permeability and ideal permselectivity values exceeding predetermined thresholds.

A non-transitory computer-readable medium storing instructions that, when executed by a processor, cause the processor to perform operations comprising:

• combining experimental diffusivity data with simulated diffusivity data to form a training dataset for polymer-solvent systems;
• training a physics-enforced neural network model using the training dataset, wherein the physics-enforced neural network model incorporates an Arrhenius-based temperature dependence relationship for solvent diffusivity;
• predicting solvent diffusivity values for a plurality of polymers using the trained physics-enforced neural network model;
• determining permeability and permselectivity metrics for the plurality of polymers based on the predicted solvent diffusivity values;
• and
• identifying non-halogenated polymer candidates from the plurality of polymers that satisfy target permeability and permselectivity criteria for a binary solvent separation application.