jbr-ai-labs / lipophilicity-prediction
Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecules Workshop @ NeurIPS 2020
☆31Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for lipophilicity-prediction
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- ☆28Updated last week
- An implementation of the Latent Gan as discribed in the publication [cite]☆57Updated 3 years ago
- ☆67Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- graph generative model for molecule☆37Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆48Updated this week
- pythonic interface to virtual screening software☆86Updated last year
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- ☆24Updated 10 months ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Multi-instance ML for ligand bioactivity prediction☆54Updated 3 months ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"☆20Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆56Updated 8 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆25Updated last year
- Molecular Set Representation Learning☆45Updated last week
- pre-training BERT with molecular data☆43Updated 3 years ago
- Useful functions for working with small molecules☆40Updated last month