seokhokang / mol_mpnnView external linksLinks
Efficient Learning of Message Passing Neural Networks for Molecular Property Production
☆18Feb 23, 2020Updated 5 years ago
Alternatives and similar repositories for mol_mpnn
Users that are interested in mol_mpnn are comparing it to the libraries listed below
Sorting:
- Modified Pytorch Lightning implementation of paper:-https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0407-y☆10Dec 22, 2020Updated 5 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆11Oct 26, 2021Updated 4 years ago
- ☆11Feb 28, 2024Updated last year
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 3 months ago
- ☆18Sep 29, 2021Updated 4 years ago
- ☆19Dec 22, 2024Updated last year
- ☆18Apr 11, 2023Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Nov 13, 2022Updated 3 years ago
- Graph Generative Model (Pytorch implementation)☆16Jun 26, 2020Updated 5 years ago
- ☆19May 15, 2025Updated 9 months ago
- Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.☆18Nov 9, 2023Updated 2 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆41Aug 24, 2020Updated 5 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- Repository for 'Interpretable embeddings from molecular simulations using gaussian mixture variational autoencoders'☆20Jan 6, 2020Updated 6 years ago
- Given an image of a molecule create a smiles or mol represenatation.☆25May 28, 2021Updated 4 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Mar 24, 2023Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- PHASE(Parallel High-performence Agent-based Simulation Environment)☆10Jun 30, 2020Updated 5 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- Junctional Tree Variational Auto-encoder☆27Feb 14, 2020Updated 6 years ago
- ☆67Updated this week
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Jul 31, 2020Updated 5 years ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 2 months ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- ☆190Mar 21, 2023Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- ☆12Nov 8, 2025Updated 3 months ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.☆11Oct 11, 2022Updated 3 years ago