Permutationally Invariant Deep Learning Approach to Molecular Fingerprinting with Application to Compound Mixtures

Recent advancements in deep learning have led to widespread applications of its algorithms to synthetic planning and reaction predictions in the field of chemistry. One major area, known as supervised learning, is being explored for predicting certain properties such as reaction yields and types. Many chemical descriptors known as fingerprints are being explored as potential candidates for reaction properties prediction. However, there are few …