Fung-Lab / StructRepGenLinks
Atomic Structure Generation from Reconstructing Structural Fingerprints
☆15Updated 2 years ago
Alternatives and similar repositories for StructRepGen
Users that are interested in StructRepGen are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆34Updated 5 months ago
- ☆32Updated 4 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- ☆16Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- ☆10Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆13Updated last month
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Mindless molecule generator in a Python package.☆24Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆28Updated 9 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- Text-based modeling of materials.☆32Updated 6 months ago
- Robust NN MD simulator☆20Updated last year
- ☆25Updated 7 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆21Updated 3 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆42Updated 11 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated this week
- A light-weight PyTorch extension for equivariant deep learning☆16Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week