YerevaNN / BARTSmiles
BARTSmiles, generative masked language model for molecular representations
☆32Updated last year
Alternatives and similar repositories for BARTSmiles:
Users that are interested in BARTSmiles are comparing it to the libraries listed below
- Reaction SMILES-AA mapping via language modelling☆29Updated 4 months ago
- Molecular Out-Of-Distribution☆36Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆36Updated 2 weeks ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated 11 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆31Updated 2 months ago
- Atom-in-SMILES tokenizer for SMILES strings.☆34Updated 6 months ago
- Useful functions for working with small molecules☆42Updated 2 weeks ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆26Updated 8 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated 2 weeks ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated 11 months ago
- ☆33Updated 8 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆48Updated last week
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆61Updated 2 months ago
- ☆22Updated 8 months ago
- ☆30Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆41Updated 2 months ago
- Recursion's molecular foundation model☆37Updated 3 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆20Updated last month
- Practical Cheminformatics Blog Posts☆56Updated last week
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆36Updated last week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆44Updated 2 weeks ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 3 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆73Updated 2 weeks ago
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 2 months ago
- A benchmark for 3D biomolecular structure prediction models☆52Updated last month
- Pose checks for 3D Structure-based Drug Design methods☆78Updated 2 months ago
- dMaSIF implementation for google colab☆29Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆32Updated 2 months ago
- ☆16Updated last month