ImperialCollegeLondon / RCDS-Deep-Learning-CNNLinks
☆20Updated last year
Alternatives and similar repositories for RCDS-Deep-Learning-CNN
Users that are interested in RCDS-Deep-Learning-CNN are comparing it to the libraries listed below
Sorting:
- ☆25Updated 8 months ago
- ☆126Updated last week
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆25Updated 9 months ago
- ☆44Updated last year
- Implementations of different GNNs from scratch for chemists☆161Updated last month
- Experimental Design via Bayesian Optimization☆168Updated 3 years ago
- Example implementations of common machine learning projects in chemistry.☆184Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- Better Data Splits for Machine Learning☆98Updated 4 months ago
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆35Updated last year
- ☆14Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Updated 4 months ago
- Chemist AI Agent for Rational Inverse Design of Materials☆42Updated 11 months ago
- ☆97Updated 2 weeks ago
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆11Updated 3 months ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆202Updated 3 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Updated 4 months ago
- Multi-fidelity Gaussian Process Regression☆13Updated 2 years ago
- ai_in_chemistry_workshop☆79Updated last year
- The summer training course on the Bayesian Optimization☆28Updated 2 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆159Updated 5 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆118Updated 3 weeks ago
- Language-interfaced fine-tuning for chemistry☆46Updated 2 years ago
- ☆58Updated 2 years ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆84Updated 2 years ago
- A template for Python packages. Developed by the @quantum-accelerators☆64Updated last week
- a curated list of resources for everyone interested in learning about digital chemistry☆36Updated 2 weeks ago
- learning coarse-grained force fields☆65Updated 4 years ago