☆16Jul 27, 2021Updated 4 years ago
Alternatives and similar repositories for GEOM-CVAE
Users that are interested in GEOM-CVAE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Aug 5, 2023Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 5 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆62Oct 25, 2022Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆22Jul 13, 2025Updated 11 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated last year
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago
- A LLM-based Agent Framework for Drug Discovery☆22Jan 11, 2026Updated 5 months ago
- Transformer-based molecular generative model for antiviral drug design☆17Nov 20, 2024Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- Machine-learning force-field (MLFF)–native molecular modeling platform☆70Jun 4, 2026Updated last month
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 3 years ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 3 months ago
- SE(3) Equivariant Flow Matching for Property-Guided Molecule Generation.☆60Jun 2, 2026Updated last month
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 8 months ago
- PyChem-Pro: a molecular viewer in 2D and 3D, molecular docking pose generator, cheminformatics library, molecular descriptor calculator, …☆194Jun 30, 2026Updated last week
- VenomPred 2.0 API☆11Feb 4, 2026Updated 5 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.
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 7 months ago
- ☆53May 24, 2024Updated 2 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Jun 30, 2022Updated 4 years ago
- AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By add…☆120Jun 29, 2026Updated last week
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated last year
- A molecule generation benchmarking platform☆13Feb 22, 2018Updated 8 years ago
- ☆12Oct 14, 2023Updated 2 years ago
- customized dash NGL viewer☆12Jan 6, 2023Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. In CIKM 2020.☆16Feb 10, 2021Updated 5 years ago
- This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent n…☆21Jul 9, 2022Updated 3 years ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆44May 30, 2024Updated 2 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Aug 8, 2023Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Apr 26, 2024Updated 2 years ago
- ☆22Aug 1, 2023Updated 2 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago