jbr-ai-labs / lipophilicity-predictionLinks
Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecules Workshop @ NeurIPS 2020
☆32Updated 4 years ago
Alternatives and similar repositories for lipophilicity-prediction
Users that are interested in lipophilicity-prediction are comparing it to the libraries listed below
Sorting:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 7 months ago
- ☆93Updated 2 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆124Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 5 months ago
- ☆68Updated 3 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆60Updated 2 months ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆50Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆30Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆59Updated 2 years ago
- Molecular Structure Generation☆32Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- graph generative model for molecule☆40Updated 5 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- pythonic interface to virtual screening software☆91Updated last month
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago