Project Portfolio
Welcome to my project portfolio, here you’ll find a selection of my work, showcasing the diverse range of projects I’ve undertaken. From innovative software solutions and creative design projects to complex problem-solving tasks and collaborative endeavors, this portfolio reflects my journey and growth as a Data Scientist and my improvements in Software Engineering.
Feel free to explore the various projects by clicking the image above for the code, or alternatively the title to see a deeper explanation. If you have any questions or would like to discuss potential collaborations, don’t hesitate to reach out!
Representative Sampling for Quantum Chemistry calculations
ORCA | Bash | Python | HPC | SLURM- Implemented the representative sampling method with the Nuclear Ensemble Method
- Acheived a subset reduction of 99 %
- Decreased the runtime of spectra calculations by 80 %
Simulating Protein-Ligand complexes using Open Source tools
Python | RDKit | OpenMM | OpenFF- Researched methods for computation of binding free energies
- Implemented frameworks for setting up and running OpenMM protein-ligand simulations
Biscuit Dunking Analysis
EDA | Clustering | Deep Learning- Performed EDA on 5 data sets using pandas, matplotlib
- Identified 3 types of biscuits using scikitlearn unsupervised learning
- Comparatively analysed the performance of several supervised learning algorithms
Distributed Data Processing
Docker | Docker Swarm | RabbitMQ- Decomposed an ATLAS data processing script into containerized services
- Demonstrated scalability by deploying to a local swarm and scaling data reading and processing services
An investigation on wine
Machine Learning | Bayesian Inference- Trained a logistic regression model for the classification of wine as red or white from physiochemical properties
- Investigated the probability of a good or bad wine
- Used bayesian inference to investigate optimal citric acid concentration for best "goodness"
Data Visualization Module
Python | iPyWidgets | Bokeh | Numpy- Developed an interactive module for the calculation and visualization of photolysis rate
- Researched and tested for typical chemical values
- Integrated the module into Atmospec
This Website!
Jekyll | SCSS | HTML- Developed my knowledge of SCSS and HTML for website design
- Continuous integration and continuous deployment functions
- Started writing small guides
Accelerating Python Code
Python | MPI | C++ | Cython | Numba- Identifying and analysing code bottlenecks
- Reducing computational intensity using a combination of Cython, MPI and C++
- Comparative analysis of methods attempted