AdeeshKolluru / AdsorbDiffLinks
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
☆18Updated last year
Alternatives and similar repositories for AdsorbDiff
Users that are interested in AdsorbDiff are comparing it to the libraries listed below
Sorting:
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆48Updated last year
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆33Updated 5 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆50Updated 2 months ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆35Updated 3 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆13Updated last month
- Coarse-grained Diffusion for Metal-Organic Framework Design☆42Updated 11 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- ☆32Updated 4 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆12Updated 3 weeks 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
- Point Edge Transformer☆29Updated this week
- Robust NN MD simulator☆20Updated last year
- Text-based modeling of materials.☆32Updated 6 months ago
- ☆24Updated last month
- Higher-order equivariant neural networks for charge density prediction in materials☆57Updated 3 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 7 months ago
- ☆16Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆41Updated this week
- Mindless molecule generator in a Python package.☆24Updated last month
- GNN property predictor -> molecular generator☆16Updated 3 weeks ago
- ☆58Updated 2 weeks ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated this week
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- Graph neural network potential with charge transfer☆35Updated 3 years ago
- ☆23Updated last year