Prediction by TL (IMAGE)
Caption
Thermophysical properties (i.e., thermal conductivity) of polymers predicted by transfer learning (TL). The joint research group succeeded in constructing a machine learning model capable of the extrapolative prediction of three new polymers that resided in far tails of the training data distribution (Yamada, Liu and others; ACS Central Science 2019). This was achieved by subjecting pre-trained models (e.g., models of the glass transition temperatures of polymers and of the specific heat capacities of small molecules) in the XenonPy.MDL library to transfer learning using only 19 sets of training data on the thermal conductivity of polymers.
Credit
Ryo Yoshida
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