Taurnist / kuka_workflow_tantalus
☆56Updated 4 years ago
Related projects: ⓘ
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆23Updated 2 years ago
- Search/browse interface and APIs for the Open Reaction Database☆19Updated 3 weeks ago
- Software for running the Chemputer in association with the supporting publication in Science☆94Updated 2 years ago
- Brent's code for FTIR deconvolution☆10Updated 3 years ago
- ☆19Updated 5 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆97Updated 7 months ago
- CH485 - Artificial Intelligence and Chemistry☆14Updated 4 years ago
- ☆80Updated 3 months ago
- Graph-based machine learning for chemical property prediction☆29Updated last month
- Course project for CS410. Drug Molecular Toxicity Prediction with GCN + Cloud ML Infra.☆10Updated 3 years ago
- SwingJS-compatible Jmol/JSmol for Java and JavaScript molecular visualization and analysis☆47Updated last week
- PointNet-based 3D deep learning model designed for decoding the structure-property relationship for generic crystalline materials.☆10Updated 2 years ago
- ☆16Updated last year
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆21Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 3 years ago
- Open Raman Processing Library☆28Updated 2 months ago
- ⚙️🐺 Robotic chemistry made easy☆28Updated last year
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago
- Quantum Chemistry Web Platform☆65Updated 2 weeks ago
- Python program for modelling and simulating polymers.☆24Updated this week
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆12Updated 5 months ago
- Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis☆15Updated 2 years ago
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆9Updated 4 months ago
- OpenMM plugin to interface with PLUMED☆59Updated 5 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆25Updated 7 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- Machine Learning for Catalyst Design and Discovery☆14Updated 5 years ago
- A Fast Chemical Graph Generator☆72Updated last year
- Coarse-grained molecular dynamics for protein physics. NOTE: this has been superseded by Upside 2: https://github.com/sosnicklab/upside2-…☆21Updated 2 years ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago