Neural networks : the official journal of the International Neural Network Society
33080458
Estimating the importance of each atom in a molecule is one of the most appealing and challenging problems in chemistry, physics, and materials science. The most common way to estimate the atomic importance is to compute the electronic structure usin...
Finding optimal parameters for force fields used in molecular simulation is a challenging and time-consuming task, partly due to the difficulty of tuning multiple parameters at once. Automatic differentiation presents a general solution: run a simula...