2022/10/19 by Carlos Manuel de Armas-Morejón, Ask Hjorth Larsen, de Armas-Morejón, Carlos Manuel +7
Chemistry · Computer Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular spectroscopy and chirality #Various Chemistry Research Topics
paper · pdf · doi:10.48550/arxiv.2210.10700
openalex publication_date 2022/10/19 · openalex created_date 2022/10/22 · openalex updated_date 2026/07/28
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time during expensive structure optimizations by quantum mechanical calculations of large molecules. Conformations are found by predicting the local arrangement around each atom in the molecule after trained from a database of previously optimized small molecules. It works by dividing each molecule in the database into minimal building blocks of different type. The algorithm is then trained to predict bond lengths and angles for each type of building block using an electro-topological fingerprint as descriptor. A conformation is then generated by joining the predicted blocks. Our model is able to give promising results for optimized molecular geometries from the basic knowledge of the chemical formula and connectivity. The method trends to reproduce interatomic distances within test blocks with RMSD under 0.05 Å