Abstract: Embodiments of the present disclosure provide a solution for conformation generation optimization. A method includes: determining a sequence feature representation and a conformation feature representation of a protein, the sequence feature representation characterizing an amino acid sequence of the protein and the conformation feature representation characterizing a conformation of the protein; fusing the sequence feature representation and the conformation feature representation based on a plurality of reference conformations in a conformation sequence of the protein, to obtain a fused feature representation; and generating a target conformation at a target temporal position in the conformation sequence at least based on the fused feature representation.

Abstract: Disclosed herein is a method of generating a combinatorial library of products having a diverse array of properties. In particular, the method comprises: (a) selecting one or more pairs of reactants comprising complementary functional groups; (b) mapping all possible bond arrangements between the complementary functional groups of each pair to provide a library of possible products; (c) analyzing one or more properties of each possible product to select one or more products with desired properties (desired products); and (d) synthesizing the one or more desired products. Further disclosed herein is a method that involves the retrosynthetic reduction of a complex molecule into simple starting materials.