Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …

The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

Creating fast and accurate force fields is a long-standing challenge in computational
chemistry and materials science. Recently, Equivariant Message Passing Neural Networks …

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics
simulations using machine learning potentials known as Deep Potential (DP) models. This …

Advances in machine learned interatomic potentials (MLIPs), such as those using neural
networks, have resulted in short-range models that can infer interaction energies with near …

Molecular dynamics simulation is an important tool in computational materials science and
chemistry, and in the past decade it has been revolutionized by machine learning. This rapid …

Abstract Machine learning (ML) is becoming a method of choice for modelling complex
chemical processes and materials. ML provides a surrogate model trained on a reference …

Quantum-chemistry simulations based on potential energy surfaces of molecules provide
invaluable insight into the physicochemical processes at the atomistic level and yield such …

Molecular dynamics simulations provide a mechanistic description of molecules by relying
on empirical potentials. The quality and transferability of such potentials can be improved …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …