← Back
Chemistry

AI-Enabled Molecular Dynamics

Use neural network potentials and force fields to enhance molecular dynamics simulations, making them more efficient and accurate.

Resources (8)

A practical guide to machine learning interatomic potentials – Status and future
Research and Reviews
Ab initio characterization of protein molecular dynamics with AI2BMD
Research and Reviews
Blending physics with machine learning to power the future of drug discovery
Research and Reviews
MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
Research and Reviews
Scalable emulation of protein equilibrium ensembles with generative deep learning
Research and Reviews
Orbital
Company
Scaling deep learning for materials discovery
Technology Seed
Molecular simulations – from niche to universal
Whitepapers and Essays

R&D Gaps (1)

In-Silico Molecular Simulation Is Slow and Kludgy

Chemistry
In-silico molecular simulation has not received the necessary push, despite the promise of machine learning-based surrogate models. Moreover, advancements in quantum chemistry—both AI accelerated and quantum/ASIC-enabled—remain underexploited.
Chemistry
24