learningmatter-mit / uvvismlLinks
Predict optical properties of molecules with machine learning.
☆32Updated 2 years ago
Alternatives and similar repositories for uvvisml
Users that are interested in uvvisml are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆43Updated 4 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated last week
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 3 weeks ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Machine learning predictions of bond dissociation energy☆61Updated 8 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 10 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆21Updated 4 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated last month
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆51Updated 3 weeks ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- ☆17Updated 4 years ago
- ☆26Updated last year
- ☆45Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆72Updated 2 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 2 months ago
- ☆28Updated last year