teddykoker / mpnn-for-quantum-chem
Pytorch implementation of MPNN for Quantum Chemistry
☆14Updated 6 months ago
Alternatives and similar repositories for mpnn-for-quantum-chem:
Users that are interested in mpnn-for-quantum-chem are comparing it to the libraries listed below
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 6 months ago
- ☆22Updated last year
- ☆21Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆23Updated 6 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆62Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- ☆15Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 9 months ago
- Data and code for graph neural network accelerated molecular dynamics☆40Updated 3 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆80Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated last year
- ☆26Updated last year
- ☆10Updated 2 months ago
- Modern Hopfield Network (MHN) for template relevance prediction☆44Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆28Updated 4 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆70Updated last year
- Predicting Organic Reactivity with LocalTransform☆46Updated last month
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago
- ☆24Updated 2 years ago
- ☆18Updated 2 years ago
- Comparing graph representations for molecular features prediction☆24Updated last year
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆15Updated last year
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago