Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jcim.2c00487)
☆36Nov 14, 2024Updated last year
Alternatives and similar repositories for MGCVAE
Users that are interested in MGCVAE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆21Dec 22, 2024Updated last year
- Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design☆22Sep 20, 2020Updated 5 years ago
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆109Mar 20, 2022Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 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.
- ☆12Nov 15, 2020Updated 5 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- Guided Diffusion Model for Molecular Inverse Design☆22Nov 15, 2023Updated 2 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆54Jul 17, 2026Updated last month
- Framework to evaluate UMLFFs on experimental data☆16Jul 25, 2026Updated last month
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- ☆377May 24, 2025Updated last year
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 4 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆25Nov 6, 2024Updated last year
- 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.
- Supporting code for "Learning to Solve Combinatorial Graph Partitioning Problems via Efficient Exploration".☆13Jun 18, 2022Updated 4 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆49Jul 27, 2023Updated 3 years ago
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years ago
- generative model for drug discovery☆65Oct 25, 2025Updated 10 months ago
- Awesome De novo drugs design papers☆92Nov 21, 2023Updated 2 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆71Mar 31, 2021Updated 5 years ago
- Junctional Tree Variational Auto-encoder☆27Feb 14, 2020Updated 6 years ago
- ☆19Sep 29, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆63Jan 7, 2025Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Scripts to generate and analyze afdb clusters☆11Sep 15, 2023Updated 2 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆44Sep 25, 2023Updated 2 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- ☆176Jul 15, 2023Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆328Jan 4, 2024Updated 2 years ago
- ☆13Jul 13, 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.
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Mi…☆30Oct 5, 2023Updated 2 years ago
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆15Jul 18, 2025Updated last year
- GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets☆21Aug 20, 2025Updated last year
- Large Language Models in Molecular Embeddings☆12May 1, 2024Updated 2 years ago
- ☆19Jul 8, 2022Updated 4 years ago