☆114Jul 25, 2024Updated 2 years ago
Alternatives and similar repositories for Alchemy
Users that are interested in Alchemy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Active learning☆29Dec 17, 2020Updated 5 years ago
- Deep Tensor Neural Network☆79Jul 11, 2017Updated 9 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆205Dec 10, 2020Updated 5 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 9 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆935Updated this week
- A trivial demo of chemical regioselectivity prediction via machine learning☆14May 22, 2024Updated 2 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Apr 22, 2019Updated 7 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago
- ☆102Apr 28, 2020Updated 6 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 4 years ago
- Python module for quantum chemistry☆1,650Updated this week
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆69Aug 12, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- Graph Neural Networks for Quantum Chemistry☆130Apr 27, 2018Updated 8 years ago
- SchNet - a deep learning architecture for quantum chemistry☆305Sep 4, 2018Updated 7 years ago
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated last month
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆73Sep 17, 2019Updated 6 years ago
- A graph-based deep learning framework for life science☆122Aug 3, 2023Updated 3 years ago
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated last month
- Learning protein structure with a differentiable simulator☆27Jul 8, 2019Updated 7 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Ipython notebook for blog post entry☆12Jul 12, 2017Updated 9 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆104Feb 16, 2025Updated last year
- Ab Initio Energies☆10Aug 3, 2026Updated 2 weeks ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆500Jan 23, 2018Updated 8 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆554Jul 20, 2026Updated 3 weeks ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆175Oct 29, 2018Updated 7 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆294Oct 25, 2023Updated 2 years ago
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 6 months ago
- ☆63May 2, 2019Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆78Sep 17, 2023Updated 2 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆294Sep 19, 2022Updated 3 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆359Oct 3, 2023Updated 2 years ago
- SGPPI: structure-aware prediction of protein-protein interactions in rigorous conditions with graph convolutional network☆15Nov 17, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- Graph Learning of INTER-protein contacts☆10Feb 20, 2022Updated 4 years ago
- Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling☆202Oct 1, 2021Updated 4 years ago