seyonechithrananda / Molecular_Generating_RNN-LSTMLinks
Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.
☆18Updated 6 years ago
Alternatives and similar repositories for Molecular_Generating_RNN-LSTM
Users that are interested in Molecular_Generating_RNN-LSTM are comparing it to the libraries listed below
Sorting:
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- Useful functions for working with small molecules☆54Updated last month
- ☆93Updated 2 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆34Updated 2 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- ☆69Updated 3 years ago
- Variational Autoencoder for Molecules☆32Updated 6 years ago
- Molecular Reinforcement Learning☆14Updated 2 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆85Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecu…☆32Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Molecular Structure Generation☆32Updated last year
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆39Updated 4 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆22Updated last year
- ☆75Updated 3 years ago
- ☆29Updated 2 years ago
- ☆28Updated 3 years ago
- ☆31Updated 7 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆61Updated 2 months ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆85Updated last week