An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
☆52Aug 3, 2021Updated 4 years ago
Alternatives and similar repositories for ConfVAE-ICML21
Users that are interested in ConfVAE-ICML21 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 4 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆173Sep 29, 2021Updated 4 years ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Sep 20, 2021Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years 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.
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- ☆22Jan 5, 2025Updated last year
- ☆14Jun 4, 2021Updated 5 years ago
- ☆165Mar 14, 2024Updated 2 years ago
- ☆69May 11, 2022Updated 4 years ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆14Jul 5, 2022Updated 3 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Jul 23, 2023Updated 2 years ago
- ☆131Sep 5, 2022Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆250Apr 24, 2022Updated 4 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- This repository contains the inference, model and tokenizer code for the Molecular Fingerprinting model MFBERT.☆12Nov 8, 2021Updated 4 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.
- MoFlow: an invertible flow model for generating molecular graphs☆149Mar 14, 2023Updated 3 years ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago
- Learning protein structure with a differentiable simulator☆27Jul 8, 2019Updated 6 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Molecular mechanics systems and simulation data☆21Jun 3, 2024Updated 2 years ago
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 9 months ago
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- ☆77Sep 19, 2022Updated 3 years ago
- 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.
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 4 months ago
- Molecular SMILE generation with recurrent neural networks☆22Jul 13, 2025Updated 11 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- Graph neural networks for molecular design.☆381Mar 11, 2023Updated 3 years ago
- ☆63May 2, 2019Updated 7 years ago
- ☆39Jun 10, 2023Updated 3 years ago