Active learning
☆29Dec 17, 2020Updated 5 years ago
Alternatives and similar repositories for AS_Molecule
Users that are interested in AS_Molecule are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python 3 implementation of Jinbo Xu's paper "Distance-based protein folding powered by deep learning", PNAS August 20, 2019 116 (34)☆20Aug 2, 2022Updated 3 years ago
- An Elegant Library for Bayesian Deep Learning in PyTorch☆27Dec 19, 2022Updated 3 years ago
- ☆114Jul 25, 2024Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- Implementation of Using Drug Descriptions and Molecular Structures for Drug-Drug Interaction Extraction from Literature☆40Mar 3, 2021Updated 5 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.
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Code for Nature Scientific Reports 2020 paper: "Unsupervised generative and graph neural methods for modelling cell differentiation" by I…☆18Jul 23, 2020Updated 5 years ago
- Bi-Level Graph Neural Networks for Drug-Drug Interaction Prediction. ICML 2020 Graph Representation Learning and Beyond (GRL+) Workshop☆30Oct 6, 2020Updated 5 years ago
- Implementation of reaction condition prediction with Parrot☆24Nov 16, 2023Updated 2 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆24Oct 16, 2023Updated 2 years ago
- The simulator for education☆28Aug 1, 2021Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- Source Code for IJCAI'20 "KGNN: Knowledge Graph Neural Network for Drug-Drug Interaction Prediction"☆95Feb 11, 2021Updated 5 years ago
- Deep Tensor Neural Network☆79Jul 11, 2017Updated 8 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆10Nov 30, 2022Updated 3 years ago
- A Bio2BEL package for DrugBank (https://www.drugbank.ca)☆10Dec 14, 2020Updated 5 years ago
- source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molec…☆109Sep 17, 2025Updated 9 months ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Deep residual neural network for protein contact/distance prediction developed by Xu group☆79Sep 13, 2020Updated 5 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Oct 11, 2021Updated 4 years ago
- ☆36Nov 10, 2021Updated 4 years ago
- A simple (and probably ropey) Python wrapper for the ChemSpider API☆16Mar 9, 2014Updated 12 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 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 Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 6 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆31Apr 9, 2025Updated last year
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 4 years ago
- ☆47Oct 17, 2023Updated 2 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆129Aug 18, 2023Updated 2 years ago
- Official implementation for "PEAC: Unsupervised Pre-training for Cross-Embodiment Reinforcement Learning" (NeurIPS 2024)☆19Oct 13, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Feb 16, 2023Updated 3 years ago
- Sample pytorch implementation of Covariant Compositional Networks☆13Feb 17, 2018Updated 8 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆175Oct 29, 2018Updated 7 years ago
- ☆78Sep 17, 2023Updated 2 years ago
- Protein Interface Prediction using Graph Convolutional Networks☆93Oct 2, 2020Updated 5 years ago
- Source code for "A Deep-learning System Bridging Molecule Structure and Biomedical Text with Comprehension Comparable to Human Profession…☆89Sep 6, 2023Updated 2 years ago
- A model named ATMOL for predicting molecular property☆10May 2, 2022Updated 4 years ago