Benedict Saunders, PhD


Data Science, Analysis & Engineering

Computational Research & Discovery


Available for opportunities

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About

Hi, I’m Benedict. I use data science, machine learning, and algorithm discovery to solve complex problems.

I am a data scientist and software engineer with a PhD in Theoretical Chemistry. While my foundation is in computational modelling and prediction, my execution is driven by rigorous software engineering principles. My research specialises in atomistic simulations, tackling problems of massive scale and combinatorial complexity by building robust machine learning architectures.

Whether developing predictive models, building data and AI tooling, or implementing algorithms, I focus on building modular, production-ready systems rather than fragile prototypes.

Location United Kindom
Currently working on Learning about AI architectures, RAG, and quantum computing.

Projects

[00]

RAGStream

A simple proof-of-concept RAG pipeline to outline to the state-of-the-art for bleeding-edge scientific research.

Python langchain LLM

Technical Skills

Languages

Python C++ SQL HTML/CSS LaTeX

Data & Machine Learning

PyTorch Pandas ScikitLearn Numpy Scipy Matplotlib Bokeh

Tools & Environments

Git uv Conda Linux CMake Docker Multiprocessing MPI Jupyter HPC Clusters

AI & Agentic workflow

llama.cpp Langchain HuggingFace Claude Code OpenCode Crush

Research

2025 Thesis

Predicting the Structure and Stability of Compositionally Diverse Materials

Saunders, B.

2025 Paper

Comprehensive structure exploration and thermodynamics of heteroatom doped graphene superstructures

Saunders, B. et al.

ArXiv, Under review

2022 Paper

The potential scarcity, or not, of polymeric overall water splitting photocatalysts

Saunders, B. et al.

RSC Sustainable Energy & Fuels

Contact

Interested in working together or just want to say hello?

benedictsaunders [ at ] gmail [ dot ] com