akirasosa / pytorch-dimenetLinks
☆24Updated 2 years ago
Alternatives and similar repositories for pytorch-dimenet
Users that are interested in pytorch-dimenet are comparing it to the libraries listed below
Sorting:
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆20Updated last year
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 5 years ago
- ☆19Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆74Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- G-SchNet extension for SchNetPack☆58Updated 6 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆48Updated last year
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 7 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆33Updated 3 weeks ago
- Data and code for graph neural network accelerated molecular dynamics☆41Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆50Updated 2 months ago
- ☆23Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Multi-modal conditioning diffusion model for MOFs generation☆28Updated 4 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆72Updated last year