Active learning
☆28Dec 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:
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Feb 21, 2021Updated 5 years ago
- Python 3 implementation of Jinbo Xu's paper "Distance-based protein folding powered by deep learning", PNAS August 20, 2019 116 (34)☆22Aug 2, 2022Updated 4 years ago
- ☆114Jul 25, 2024Updated 2 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 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 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.
- 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
- Code for Nature Scientific Reports 2020 paper: "Unsupervised generative and graph neural methods for modelling cell differentiation" by I…☆18Jul 23, 2020Updated 6 years ago
- Bi-Level Graph Neural Networks for Drug-Drug Interaction Prediction. ICML 2020 Graph Representation Learning and Beyond (GRL+) Workshop☆31Oct 6, 2020Updated 6 years ago
- Source Code for IJCAI'20 "KGNN: Knowledge Graph Neural Network for Drug-Drug Interaction Prediction"☆96Feb 11, 2021Updated 5 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆23Oct 16, 2023Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- ☆10Nov 30, 2022Updated 3 years ago
- A Bio2BEL package for DrugBank (https://www.drugbank.ca)☆10Dec 14, 2020Updated 5 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Deep residual neural network for protein contact/distance prediction developed by Xu group☆80Sep 13, 2020Updated 6 years ago
- source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molec…☆106Sep 17, 2025Updated last year
- A general implementation of cosmo-sac models☆10Feb 26, 2021Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- ☆46Oct 17, 2023Updated 3 years ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 7 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated 2 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years 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.
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆15Oct 4, 2021Updated 5 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆128Aug 18, 2023Updated 3 years ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 5 years ago
- 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
- ☆79Sep 17, 2023Updated 3 years ago
- Protein Interface Prediction using Graph Convolutional Networks☆93Oct 2, 2020Updated 6 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
- Source code for "A Deep-learning System Bridging Molecule Structure and Biomedical Text with Comprehension Comparable to Human Profession…☆91Sep 6, 2023Updated 3 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 model named ATMOL for predicting molecular property☆10May 2, 2022Updated 4 years ago
- The official implementation of the Molecule Attention Transformer.☆254Apr 1, 2020Updated 6 years ago
- My solution code to parallel architecture and programming Spring 2016☆12Aug 15, 2016Updated 10 years ago
- Official codebase for Exact Energy-Guided Diffusion Sampling via Contrastive Energy Prediction （ICML 2023）☆55Aug 26, 2023Updated 3 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆149Mar 14, 2023Updated 3 years ago
- Sample code for Constrained Graph Variational Autoencoders☆240Jun 3, 2023Updated 3 years ago
- Systems Programming UIUC FA 2016☆13Feb 24, 2017Updated 9 years ago