LeMaterial / lemat-genbenchLinks
Benchmark for generative models for materials
☆30Updated 3 weeks ago
Alternatives and similar repositories for lemat-genbench
Users that are interested in lemat-genbench are comparing it to the libraries listed below
Sorting:
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Updated 11 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆25Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆58Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆40Updated last year
- ☆35Updated 4 months ago
- Text-based modeling of materials.☆34Updated this week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- ☆24Updated 3 years ago
- ☆10Updated 8 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23Updated last year
- Alchemical machine learning interatomic potentials☆33Updated last year
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆41Updated 3 weeks ago
- ☆25Updated 5 months ago
- ☆11Updated 2 years ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 10 months ago
- train and use graph-based ML models of potential energy surfaces☆121Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- Robust NN MD simulator☆21Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Updated 3 years ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆89Updated 2 weeks ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆83Updated last week
- ☆11Updated 2 years ago