Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

Over the past 30 years, the application of carrierbased ion-selective electrodes (ISEs) has
evolved to a well-established routine analytical technique. The College of American …

The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …

Predicting stable 3D conformations from 2D molecular graphs has been a long-standing
challenge in computational chemistry. Recently, machine learning approaches have …

Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key
role in areas of cheminformatics and drug discovery. Existing generative models have …

We study how to generate molecule conformations (ie, 3D structures) from a molecular
graph. Traditional methods, such as molecular dynamics, sample conformations via …

New Edition! Completely Revised and UpdatedChemical Graph Theory, 2nd Edition is a
completely revised and updated edition of a highly regarded book that has been widely …

Predicting molecular conformations (or 3D structures) from molecular graphs is a
fundamental problem in many applications. Most existing approaches are usually divided …

Euclidean distance geometry is the study of Euclidean geometry based on the concept of
distance. This is useful in several applications where the input data consist of an incomplete …

The multiple instance problem arises in tasks where the training examples are ambiguous: a
single example object may have many alternative feature vectors (instances) that describe it …