Search Results for "atom"

...The project centers on Graph Networks for Materials Exploration (GNoME), a message-passing neural network architecture trained on density functional theory (DFT) data to predict material stability and energy formation. Using GNoME, DeepMind identified 381,000 new stable materials, later expanding the dataset to include over 520,000 materials within 1 meV/atom of the convex hull as of August 2024. The repository provides datasets, model definitions, and interactive Colabs for exploring these materials, computing decomposition energies, and visualizing chemical families. Additionally, it includes JAX-based implementations of GNoME and Nequip—the latter being used to train interatomic potentials for dynamic simulations.

...It supports both “full” models and lightweight variants such as “Protenix-Mini,” offering a trade-off between speed/compute cost and predictive accuracy — making structure prediction accessible even in resource-constrained environments. The project also includes support for constraints (e.g., specifying residue- or atom-level contact constraints, or pocket constraints) to guide predictions toward biologically or experimentally relevant conformations, which enhances its utility for tasks like modeling complexes, ligands, or antibody–antigen interactions.

AtomAI is a Pytorch-based package for deep and machine-learning analysis of microscopy data that doesn't require any advanced knowledge of Python or machine learning. The intended audience is domain scientists with a basic understanding of how to use NumPy and Matplotlib. It was developed by Maxim Ziatdinov at Oak Ridge National Lab. The purpose of the AtomAI is to provide an environment that bridges the instrument-specific libraries and general physical analysis by enabling the seamless...

...Official implementation of the RTS (ECCV 2022), ToMP (CVPR 2022), KeepTrack (ICCV 2021), LWL (ECCV 2020), KYS (ECCV 2020), PrDiMP (CVPR 2020), DiMP (ICCV 2019), and ATOM (CVPR 2019) trackers, including complete training code and trained models.