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
- 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
- ☆114Jul 25, 2024Updated 2 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.
- 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
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Code and pretrained models accompanying the paper "Ensembling geophysical models using Bayesian Neural Networks"☆10Jul 11, 2022Updated 4 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
- 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 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- ☆10Nov 30, 2022Updated 3 years ago
- Notebook repository for geophysical machine learning☆15Aug 27, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Deep Tensor Neural Network☆79Jul 11, 2017Updated 9 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 5 months 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
- source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molec…☆108Sep 17, 2025Updated last year
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆14Oct 4, 2021Updated 4 years ago
- Deep residual neural network for protein contact/distance prediction developed by Xu group☆80Sep 13, 2020Updated 6 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Oct 11, 2021Updated 4 years ago
- Geophysical Tutorial - Pixels and their neighbors: Finite volume☆19Oct 7, 2024Updated last year
- 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.
- ☆47Oct 17, 2023Updated 2 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 7 years ago
- Distantly Supervised Biomedical Named Entity Recognition with Dictionary Expansion: https://ieeexplore.ieee.org/document/8983212☆12Jun 4, 2020Updated 6 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 6 years ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 5 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- Hardware and firmware of the Geophysical Open Seismic Hardware project. The goal is to stimulate open development in geophysical instrume…☆20May 16, 2023Updated 3 years ago
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Feb 16, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆17Updated this week
- ☆79Sep 17, 2023Updated 3 years ago
- Sample pytorch implementation of Covariant Compositional Networks☆13Feb 17, 2018Updated 8 years ago
- Protein Interface Prediction using Graph Convolutional Networks☆93Oct 2, 2020Updated 5 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
- a script from ERNIE1.0 or ERNIE2.0 to transfomers' BERT format☆10Mar 28, 2020Updated 6 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