A TensorFlow implementation of "Convolutional Networks on Graphs for Learning Molecular Fingerprints".
☆30Jun 30, 2017Updated 9 years ago
Alternatives and similar repositories for neural_fingerprints_tf
Users that are interested in neural_fingerprints_tf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- Supplementary code to "Convolutional Neural Networks Generalization Utilizing the Data Graph Structure"☆49May 19, 2017Updated 9 years ago
- Novel molecules generation with LSTM☆18Sep 2, 2020Updated 5 years ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆501Jan 23, 2018Updated 8 years ago
- Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano☆49Feb 26, 2019Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 9 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Jan 25, 2019Updated 7 years ago
- A set of tools to rank molecular pairs by their similarity to components of co-crystal reported in the CSD.☆11Jan 14, 2022Updated 4 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 3 years ago
- Integrative orthogonal non-negative matrix factorization☆33Sep 29, 2019Updated 6 years ago
- Ligand-based Virtual Screening using Deep Learning☆16Mar 25, 2025Updated last year
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- ☆81Oct 20, 2023Updated 2 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆43Jun 18, 2019Updated 7 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.
- spark高级数据分析☆20May 9, 2016Updated 10 years ago
- ☆15Dec 1, 2016Updated 9 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated last year
- ☆12Oct 10, 2021Updated 4 years ago
- Sentinel-2 Cloud and Shadow Detection using Machine Learning☆19Jul 7, 2020Updated 6 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Mar 21, 2024Updated 2 years ago
- ☆10Mar 29, 2023Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- A Java Hdfs client example and full Kerberos example for call hadoop commands directly in java code or on your local machine.☆13Nov 16, 2017Updated 8 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.
- A deep learning framework for predicting chemical synthesis☆27Aug 12, 2024Updated last year
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- ☆61Mar 24, 2019Updated 7 years ago
- bioscrape (Bio-circuit Stochastic Single-cell Reaction Analysis and Parameter Estimation)☆16Jan 9, 2021Updated 5 years ago
- Machine learning framework for predicting the responses of drug combinations in pre-clinical studies, such as those based on cell lines o…☆27Oct 25, 2020Updated 5 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 5 years ago
- PyTorch implementation of HashedNets☆38Apr 21, 2023Updated 3 years ago
- StyleTTS-ZS: Efficient High-Quality Zero-Shot Text-to-Speech Synthesis with Distilled Time-Varying Style Diffusion☆10Sep 22, 2024Updated last year
- NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions☆77May 13, 2021Updated 5 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- A sorted list of ML (mostly deep learning) papers relating to chemistry, biology, and drug discovery.☆14May 12, 2017Updated 9 years ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆18Jun 20, 2026Updated 2 weeks ago
- Modeling and prediction of drug toxicity from chemical structure☆24Dec 25, 2020Updated 5 years ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- “达观杯”NLP算法挑战赛 竞赛成绩：排名前1%（29/2885）☆16Sep 24, 2018Updated 7 years ago