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Search results for neural network molecule
molecule
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neural-network
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9 search results found
Chemprop
⭐
1,405
Message Passing Neural Networks for Molecule Property Prediction
Dgl Lifesci
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558
Python package for graph neural networks in chemistry and biology
Graphinvent
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312
Graph neural networks for molecular design.
Tensormol
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190
Tensorflow + Molecules = TensorMol
Gcnn_keras
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94
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
Neuralogic
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84
Deep relational learning through differentiable logic programming.
Deep Drug Coder
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75
A tensorflow.keras generative neural network for de novo drug design, published in Nature Machine Intelligence while working at AstraZeneca.
Simple Equivariant Gnn
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59
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
Drugai
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56
Generation and Classification of Drug Like molecule usings Neural Networks
Graph Nvp
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44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
Keras Neural Graph Fingerprint
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41
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
Aimnet
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31
Atoms In Molecules Neural Network Potential
Chemprop
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16
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Accelerated_sampling_with_autoencoder
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10
Accelerated sampling framework with autoencoder-based method
Smiles Neural Network
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7
A neural network for predicting properties of molecules based on their SMILES representation
Target Pred Py
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7
A simple machine learning model for small-molecule target prediction in Python.
Molecule Generator
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7
Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
Classicalgsg
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7
A new logP predictor method using GSG and NNs
Carbon_molecule_autoencoder Master
⭐
6
A Carbon molecule autoencoder neural network
Msgnet
⭐
5
Tensorflow implementation of message passing neural networks for molecules and materials
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