torchmd / torchmd-netLinks
Training neural network potentials
☆439Updated 3 weeks ago
Alternatives and similar repositories for torchmd-net
Users that are interested in torchmd-net are comparing it to the libraries listed below
Sorting:
- Neural Network Force Field based on PyTorch☆281Updated last month
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆661Updated 8 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆213Updated 2 years ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆290Updated 7 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆270Updated last year
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆339Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆232Updated 3 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆791Updated last week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆327Updated 4 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆354Updated last year
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆253Updated 7 months ago
- SchNet - a deep learning architecture for quantum chemistry☆264Updated 7 years ago
- OpenMM plugin to define forces with neural networks☆206Updated 7 months ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆432Updated 3 weeks ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆305Updated last week
- ☆532Updated 3 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆327Updated last year
- Awesome papers related to generative molecular modeling and design.☆336Updated 2 months ago
- A collection of QM data for training potential functions☆183Updated 7 months ago
- Quantum deep field for molecule☆224Updated 4 years ago
- Converts an xyz file to an RDKit mol object☆277Updated 8 months ago
- ATOM3D: tasks on molecules in three dimensions☆312Updated 2 years ago
- ☆392Updated 3 years ago
- List of Geometric GNNs for 3D atomic systems☆116Updated last year
- Torch-native, batchable, atomistic simulations.☆286Updated last week
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆307Updated last year
- A Euclidean diffusion model for structure-based drug design.☆453Updated 3 months ago
- AI-powered ab initio biomolecular dynamics simulation☆544Updated 7 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆382Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆246Updated 3 months ago