LCY02 / ABT-MPNNLinks
An atom-bond transformer-based message passing neural network for molecular property prediction.
☆37Updated 2 years ago
Alternatives and similar repositories for ABT-MPNN
Users that are interested in ABT-MPNN are comparing it to the libraries listed below
Sorting:
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 2 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 9 months ago
- ☆28Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 4 months ago
- ☆59Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆38Updated 4 months ago
- ☆70Updated last year
- ☆34Updated 3 months ago
- a multi-property optimization method.☆32Updated 7 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated this week
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated last year
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆29Updated last year
- Predicting Organic Reactivity with LocalTransform☆47Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆56Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- Diffusion-based molecule conformer generation☆41Updated last year
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆25Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆62Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆58Updated last month
- A simple molecule fragmentation method.☆36Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆23Updated 2 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 3 years ago