RESUMO
Artificial force has been proven useful to get over energy barriers and quickly search a large portion of the energy landscape. This work proposes a method based on graph neural networks to optimize the choice of transformation patterns to examine and accelerate energy landscape exploration. In open search from glutathione, the search efficiency was largely improved in comparison to random selection. We also applied transfer learning from glutathione to tuftsin, resulting in further efficiency gains.
RESUMO
Reaction path finding methods construct a graph connecting reactants and products in a quantum chemical energy landscape. They are useful in elucidating various reactions and provide footsteps for designing new reactions. Their enormous computational cost, however, limits their application to relatively simple reactions. This paper engages in accelerating reaction path finding by introducing the principles of algorithmic search. A new method called RRT/SC-AFIR is devised by combining rapidly exploring random tree (RRT) and single component artificial force induced reaction (SC-AFIR). Using 96 cores, our method succeeded in constructing a reaction graph for Fritsch-Buttenberg-Wiechell rearrangement within a time limit of 3 days, while the conventional methods could not. Our results illustrate that the algorithm theory provides refreshing and beneficial viewpoints on quantum chemical methodologies.
