aspuru-guzik-group / Computer-vision-for-the-chemistry-lab
Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving materials in mostly transparent vessels
☆24Updated 3 years ago
Alternatives and similar repositories for Computer-vision-for-the-chemistry-lab:
Users that are interested in Computer-vision-for-the-chemistry-lab are comparing it to the libraries listed below
- Golem: an algorithm for robust experiment and process optimization☆17Updated 4 years ago
- ☆19Updated 5 years ago
- molecule design for fluorescence☆12Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 3 years ago
- Bayesian optimization used for kuka workflow☆19Updated 2 years ago
- ☆18Updated 7 months ago
- Deep Molecular Dreaming☆25Updated 10 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- ☆10Updated 9 months ago
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- ☆25Updated 2 years ago
- Python script to lookup pKa values☆26Updated 5 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Make valid molecular graphs!☆22Updated last year
- ML benchmarking and pipeling framework☆15Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆15Updated this week
- Python program for modelling and simulating polymers.☆34Updated this week
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- An open-source effort towards accessible polymer data☆32Updated 4 years ago
- AlabOS: Managing the workflows in the Autonomous lab☆41Updated 5 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆16Updated 3 weeks ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Updated 3 years ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆10Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 5 months ago
- fastsolv python package, website, and paper code☆16Updated this week
- Graph neural network for predicting NMR chemical shifts☆48Updated 2 years ago