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Search results for machine learning cheminformatics
cheminformatics
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machine-learning
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32 search results found
Tdc
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Reinvent4
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150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Awesome Small Molecule Ml
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148
A curated list of resources for machine learning for small-molecule drug discovery
Ampl
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128
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Mol2vec
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103
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Intro_pharma_ai
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101
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
Lstm_chem
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91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Deepscreen
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85
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
Deepsmiles
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81
DeepSMILES - A variant of SMILES for use in machine-learning
Clamp
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71
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Ani1_dataset
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71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Chembl Downloader
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55
Write reproducible code for getting and processing ChEMBL
Selformer
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55
SELFormer: Molecular Representation Learning via SELFIES Language Models
Awesome Structural Bioinformatics
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54
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
Awesome Denovo Papers
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53
Awesome De novo drugs design papers
Molml
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36
A library to interface molecules and machine learning.
Lemon
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22
A framework for rapidly mining structural information from the Protein Data Bank
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Robert
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17
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
Chemixnet
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16
Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
Qsprpred
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14
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
Aqml
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14
Amons-based quantum machine learning for quantum chemistry
Organic Chemistry Reaction Prediction Using Nmt
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13
organic chemistry reaction prediction using NMT with Attention
Hotpot
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11
A python package designed to communicate among various chemical and materials calculational tools
Chembl_multitask_model
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10
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS
Ai4pfas
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10
Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"
Uvvisml
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10
Predict optical properties of molecules with machine learning.
Graphdot
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8
Primary repo at https://gitlab.com/yhtang/graphdot
Awesome Ml For Biochemistry
⭐
8
Community-curated resources for research at the intersection of AI and molecular sciences
Spoc
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8
An integrated Python package for molecular descriptor generation, data processing, model training, and hyper-parameter optimization.
Mldd23
⭐
7
The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
Pysirc
⭐
5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Dti2vec
⭐
5
Identifying Drug-Target interaction using network embedding and esemble learning
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1-32 of 32 search results
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