Quantum deep field for molecule
☆227Feb 20, 2021Updated 5 years ago
Alternatives and similar repositories for QuantumDeepField_molecule
Users that are interested in QuantumDeepField_molecule are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆339Nov 28, 2020Updated 5 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Nov 28, 2020Updated 5 years ago
- This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional …☆166Nov 28, 2020Updated 5 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆81Dec 7, 2021Updated 4 years ago
- ☆170Feb 28, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,331Apr 7, 2026Updated last week
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆433Jun 28, 2022Updated 3 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 2 years ago
- Structure Generator based on R-Group (SGRG)☆10Sep 28, 2019Updated 6 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆353Oct 3, 2023Updated 2 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆914Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Literature of deep learning for graphs in Chemistry and Biology☆203Dec 10, 2020Updated 5 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆543Mar 4, 2026Updated last month
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Oct 8, 2023Updated 2 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆11Jan 21, 2019Updated 7 years ago
- Python package for graph neural networks in chemistry and biology☆798Nov 1, 2023Updated 2 years ago
- ☆147Jun 6, 2021Updated 4 years ago
- Official implementation of DeepDFT model☆89Feb 28, 2023Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆838May 17, 2025Updated 10 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 2 years ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 6 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆67Sep 10, 2025Updated 7 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- SchNet - a deep learning architecture for quantum chemistry☆289Sep 4, 2018Updated 7 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆56Feb 22, 2022Updated 4 years ago