Figure 1. Schematic diagram of the overall workflow of physical embedding machine learning force field: including high-order isovariant models, physical knowledge-guided adaptive bond length sampling ...

In chemical learning, a molecule is encoded in a computable format to develop quantitative structure-activity or structure-property relationships (QSAR or QSPR) by a machine learning model. A molecule ...

As a pivotal branch of machine learning, manifold learning uncovers the intrinsic low-dimensional structure within complex non-linear manifolds in high-dimensional space for visualization, ...

Machine learning is a subfield of artificial intelligence, which explores how to computationally simulate (or surpass) humanlike intelligence. While some AI techniques (such as expert systems) use ...

We are no longer merely observing the dawn of the Machine Learning (ML) era; we are residing in its midday sun. For the ...