game of Go has 10170 possible positions, yet computers can now beat grandmasters. Can we use similar approaches for chemistry? Chemical Space 1060 possible molecules (1023 stars in the observable universe) 108 molecules made so far Almost all of chemical space is unexplored but how do we search such a large space? U. New Brunswick 2021.03.05
27 characters and 39 positions 2739 = 6.7 x 1055 possible sentences Yet a genetic algorithm can consistently find the correct sentence by considering only 50,000 sentences How? A Simple Example from Shakespeare 1055 104 1 DOI: 10.7717/peerj-pchem.11
with GA, but … Scoring requires sequence to correspond to real molecule Most matings/mutations fail, i.e. many fewer paths *Starting population Tanimoto score between 0.23 - 0.32 Only one fragment not represented Rediscovery using SMILES fails, despite a lot of help* O HN O S O O OH CC(C + OC = CC(COC Emilie Henault
Yes, if the property of interest is cumulative function of structure most building blocks can be identified beforehand Because there are any many paths to the molecule Most properties of interest have many solutions, each with many paths
https://www.huffpost.com/entry/move-37-or-how-ai-can-change-the-world_b_58399703e4b0a79f7433b675 In Game Two of AlphaGo versus Lee Sedol in March 2016, the machine made a move no human would ever think of doing. “Move 37” was unimaginable in the more than three thousand year history of the game. By taking position on the “fifth line” AlphaGo pushed the boundaries of human intuition.