5 papers
Orb-v3: atomistic simulation at scale
Benjamin Rhodes, Sander Vandenhaute, Vaidotas Å imkus +4
We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering…
On the Connection Between Diffusion Models and Molecular Dynamics
Liam Harcombe, Timothy T. Duignan
Neural Network Potentials (NNPs) have emerged as a powerful tool for modelling atomic interactions with high accuracy and computational efficiency. Recently, denoising diffusion mo…
Carbonic anhydrase II simulated with a universal neural network potential
Timothy T. Duignan
The carbonic anhydrase II enzyme (CA II) is one of the most significant enzymes in nature, reversibly converting CO to bicarbonate at a remarkable rate. The precise mechanism i…
A potassium ion channel simulated with a universal neural network potential
Timothy T. Duignan
Potassium ion channels are critical components of biology. They conduct potassium ions across the cell membrane with remarkable speed and selectivity. Understanding how they do thi…
Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy
Junji Zhang, Joshua Pagotto, Tim Gould +1
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment…