New machine learning approach speeds up search for molecular conformers

Conformer search continues to be a topic of great interest in computational chemistry, drug design and material science. It is a challenging endeavor due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods needed to determine the molecular structure and energy. Previously, searching for molecular conformers meant that thousands of structures needed to be relaxed first. Therefore, this process took up considerable time and computational resources even when applied to small molecules.

from News on Artificial Intelligence and Machine Learning https://ift.tt/3md3Y81

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