Chemical-Reaction-Aware Molecule Representation Learning
☆82Jun 21, 2022Updated 3 years ago
Alternatives and similar repositories for MolR
Users that are interested in MolR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]☆91Feb 3, 2024Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 4 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 8 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 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.
- ☆10Nov 17, 2020Updated 5 years ago
- ☆12May 12, 2023Updated 2 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- ☆20Nov 12, 2024Updated last year
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- ☆51Aug 8, 2022Updated 3 years ago
- ☆12Jun 14, 2025Updated 10 months ago
- 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.
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆387Feb 25, 2026Updated last month
- Utility to compile string of chemical terms into data structure with chemical formula and composition☆13Sep 17, 2021Updated 4 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Learnable Global Pooling Layers Based on Regularized Optimal Transport (ROT)☆16Mar 17, 2024Updated 2 years ago
- Crawl & Visualize NeurIPS 2022 Data from OpenReview☆14Nov 8, 2022Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Official data repository for the Open Reaction Database☆329Apr 10, 2026Updated last week
- ☆31Nov 15, 2022Updated 3 years ago
- ☆19Jul 8, 2022Updated 3 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.
- ☆67May 25, 2021Updated 4 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- ☆16Jul 21, 2025Updated 8 months ago
- ☆69Nov 7, 2023Updated 2 years ago
- Code reimplementation of some papers published in SAIL-Lab☆13Sep 10, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 7 months ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Mar 28, 2024Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 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.
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- ☆38Oct 8, 2021Updated 4 years ago
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆253Jun 27, 2025Updated 9 months ago
- ☆420Apr 18, 2022Updated 4 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆81Dec 7, 2021Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago