daenuprobst / molsetrepLinks
Molecular Set Representation Learning
☆50Updated 6 months ago
Alternatives and similar repositories for molsetrep
Users that are interested in molsetrep are comparing it to the libraries listed below
Sorting:
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 8 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆70Updated 7 months ago
- Simple, lightweight package for genetic algorithms on molecules☆63Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- Converts clipboard content to smiles and much more☆65Updated last year
- ☆73Updated 2 years ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 2 weeks ago
- Mordred port in cpp☆54Updated 11 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- ☆39Updated 9 months ago
- Chemical representation learning paper in Digital Discovery☆63Updated last year
- Simple User-Friendly Reaction Format☆18Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Molecular Out-Of-Distribution☆39Updated 9 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆35Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Machine learning predictions of bond dissociation energy☆67Updated last year
- Synthetic Bayesian Classification☆49Updated 5 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆71Updated 2 weeks ago
- ☆95Updated 3 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- ☆62Updated 7 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Updated 3 years ago