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physics.chem-ph2017
Predicting bioaccumulation using molecular theory: A machine learning approach
Sergey Sosnin, Maksim Misin, Maxim V. Fedorov
In this work, we present a new method for predicting bioaccumulation factor of organic molecules. The approach utilizes 3D convolutional neural network (ActivNet4) that uses solven…
physics.chem-ph2017
Can approximate integral equation theories accurately predict solvation thermodynamics?
Maksim Misin
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve…