doyle-lab-ucla / bandit-optimizationLinks
Reinforcement learning prioritizes general applicability in reaction optimization
☆22Updated 10 months ago
Alternatives and similar repositories for bandit-optimization
Users that are interested in bandit-optimization are comparing it to the libraries listed below
Sorting:
- ☆19Updated last month
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆35Updated last year
- Diffusion model for transition state prediction☆44Updated 2 years ago
- fastsolv python package, website, and paper code☆38Updated 4 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆88Updated 4 months ago
- ☆19Updated last year
- rule-based virtual polymer library generator☆47Updated 3 weeks ago
- A repository for evaluating single-step retrosynthesis algorithms☆19Updated last year
- Accelerating Bayesian reaction optimization with limited data☆10Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆24Updated 3 months ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆69Updated 7 months ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- Simple User-Friendly Reaction Format☆18Updated last year
- ☆35Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆26Updated 8 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆33Updated 6 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Synthesis generative model☆48Updated 8 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- a curated list of resources for everyone interested in learning about digital chemistry☆33Updated 4 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 9 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 5 months ago
- ☆23Updated 2 years ago