Gokay Avci

Computational Materials Chemist

Research Fellow — Computational Materials + ML Systems at University College London, Department of Chemistry (2025-10 – Present)

Supervisor: Prof. Scott Woodley.

• Co-developer of active-learning and surrogate/emulator workflows for accelerated materials discovery in collaboration with the Alan Turing Institute through AutoEmulate, linking uncertainty aware acquisition with rapid model iteration.
• Built end to end scientific pipelines connecting atomistic simulation outputs to ML-ready datasets, model evaluation loops, and scalable high throughput exploration of inorganic materials, surfaces, interfaces, and nanoclusters.
• Designed and maintain UnifiedLab, an open source Rust meta scheduler for software agnostic mixed GPU/CPU workflows across heterogeneous HPC environments, improving reproducibility, portability, and operational efficiency of computational materials pipelines.
• Built workflow infrastructure integrating hybrid DFT and atomistic simulation codes, enabling robust orchestration of high throughput calculations across local, cloud, and HPC environments.
• Prototype AI-assisted workflow components for scientific decision support, including LLM integration and Gemma fine tuning on DGX Spark for rapid experimentation in AI for materials.
• Collaborate with chemists, physicists, and software-focused partners across the Materials Chemistry community to translate research requirements into deployable computational tooling.

Research Associate — Computational Materials Discovery at Imperial College London, Department of Chemistry (2022-10 – 2025-09)

Supervisor: Prof. Kim E. Jelfs. Research contributed to seven high-impact publications.

• Built generative search pipelines using evolutionary algorithms for molecular and materials candidates under property driven objectives, reducing search cost by an order of magnitude relative to brute force exploration.
• Designed high throughput discovery workflows connecting candidate generation, simulation based property evaluation, ranking, and iterative refinement for porous organic cages and host guest systems.
• Enabled synergistic computational/experimental discovery of high symmetry porous organic cages from low symmetry precursors through multi scale computational screening.
• Developed, validated, and maintained research software for materials discovery using quantum chemistry and atomistic simulation methods.
• Worked across theory and experiment to translate computational results into actionable molecular design targets and discovery campaigns.

Graduate Research Assistant (PhD Researcher) at Koç University, Materials Science & Engineering (2016-09 – 2021-12)

Thesis: High-Throughput Computational Screening of MOFs for Carbon Dioxide Capture and Hydrogen Purification. Supervisor: Prof. Seda Keskin Avcı. Research contributed to eight high impact publications.

• Performed atomistically detailed simulations on 10,000+ MOFs, identifying promising next-generation adsorbents and membranes for CO2 capture and H2 purification.
• Conducted structure property analysis across 50,000+ Grand Canonical Monte Carlo and Molecular Dynamics simulations.
• Built large-scale datasets and screening workflows for crystalline framework materials, supporting benchmarking and ML ready structure-property analysis.
• Investigated the influence of metal site characteristics on gas sorption and diffusion in MOFs, helping inform new experimental strategies.

Graduate Research Assistant (MSc Researcher) at Sabancı University, Materials Science & Engineering (2013-09 – 2015-08)

Thesis: Investigation of machinability of green bodies of Solid Cast Alumina through the Addition of a Poly (Carboxylate Ether)-based Superplasticizer. Supervisors: Asst. Prof. Özge Akbulut; Prof. Yusuf Z. Menceloğlu.

• Formulated machinable ceramic green bodies via addition of PCE-based rheology modifiers; outcomes contributed to a European patent and a first-author paper.

PhD in Materials Science & Engineering – Koç University (2016 – 2021)

MSc in Materials Science & Engineering – Sabancı University (2013 – 2015)

BSc in Materials Science & Engineering — Minor: Chemistry – Sabancı University (2009 – 2013)