paulinamoskwa / University-Notes
Notes from MSc Mathematical Engineering - Statistical Learning at Politecnico di Milano 📚
☆18Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for University-Notes
- Reinforcement learning prioritizes general applicability in reaction optimization☆16Updated 6 months ago
- Analyzing thin-layer chromatography (TLC) chromatograms☆16Updated 6 months ago
- ☆18Updated 3 months ago
- Pytorch implementation of MPNN for Quantum Chemistry☆13Updated 2 weeks ago
- A repository for evaluating single-step retrosynthesis algorithms☆13Updated 3 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆19Updated last month
- Better Data Splits for Machine Learning☆64Updated last month
- This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and stru…☆16Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆77Updated 2 years ago
- Denoising diffusion probabilistic models for replica exchange☆21Updated 2 years ago
- Prediction molecular structure from NMR spectra☆17Updated 8 months ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆18Updated 2 months ago
- Data and code for graph neural network accelerated molecular dynamics☆36Updated 2 years ago
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆30Updated 2 weeks ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆38Updated last month
- ☆11Updated last month
- Experimental design and Bayesian optimization library in Python/PyTorch☆50Updated 3 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆54Updated this week
- Simple User-Friendly Reaction Format☆14Updated last month
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆22Updated 3 months ago
- A brain for self-driving laboratories☆27Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆38Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated last year
- A GFlowNet with a chemical synthesis action space.☆34Updated this week
- Diffusion-based molecule conformer generation☆38Updated 6 months ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆82Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆19Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago
- Chemical representation learning paper in Digital Discovery☆57Updated 5 months ago