emmaking-smith / Modular_Latent_SpaceLinks
The code corresponding to Transfer Learning for a Foundational Chemistry Model
☆11Updated last year
Alternatives and similar repositories for Modular_Latent_Space
Users that are interested in Modular_Latent_Space are comparing it to the libraries listed below
Sorting:
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- ☆27Updated last year
- ☆57Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- ☆26Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆75Updated last year
- ☆45Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Implementation of reaction condition prediction with Parrot☆14Updated last year
- ☆27Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- ☆24Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- ☆26Updated 2 years ago
- ☆34Updated last year
- ☆24Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆23Updated 10 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- Mordred port in cpp☆49Updated 4 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated 3 weeks ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago