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danisheikh990

Danish Ilyas

@danisheikh990

DFT Calculations, GCMC Simulations, Machine Learning for Materials

Pakistán
Inglés, Urdu
Parte de la información aparece en idioma inglés.
Sobre mí
Welcome! I’m Danish Ilyas, a Computational Chemist and Materials Scientist. I deliver publication-ready DFT calculations in Gaussian, GCMC adsorption simulations in RASPA2, and ML models for materials/chemical data. Tools: Zeo++, PoreBlazer, VMD, Python (scikit-learn, XGBoost, TPOT). Clear plots, organized files, and a short report included. Message me with your goal, structures, and deadline.... Lee más

Habilidades

d
danisheikh990
Danish Ilyas
desconectado • 
Tiempo medio de respuesta: 1 hora

Revisa mis servicios

Aprendizaje automático
I will build a python ml model with shap
DeUSD 90 / proyectoMás información

Porfolio

Experiencia laboral

GitHub

Open-Source Developer, ML for Chemical Property Prediction (BDE Prediction ML)

GitHub • Trabajador autónomo

Feb 2026 - Present • 3 mos

Developed an open-source, modular Python pipeline to predict C–X bond dissociation energies (BDE) using AutoML (TPOT), SHAP interpretability, and external validation. Implemented reproducible training/validation scripts, saved artifacts (models/scalers), and documented end-to-end usage for deployment. Reported strong predictive performance (test R² ~0.94, external validation R² ~0.94+). Project includes structured src/ modules, scripts, notebooks, and results outputs.

Freelancing_Career

Python Scripting, Research Workflow Automation

Freelancing Career • Freelance

May 2025 - Present • 1 yr

Python automation for computational chemistry and materials research workflows: batch job setup, data cleaning, result parsing, plotting, and report-ready outputs. Build reproducible scripts/notebooks for DFT/GCMC/ML pipelines. Currently exploring autonomous research frameworks (OpenClaw, AutoResearchClaw) for literature triage, structured notes, and workflow orchestration.

Computational Chemistry Researcher (MSc Thesis, DFT, GCMC, ML)

Educational Engagement • Trabajador autónomo

Aug 2024 - Present • 1 yr 9 mos

Defended MSc thesis on screening Metal–Organic Frameworks (MOFs) for CO2/H2 separation using multiscale modeling. Performed DFT studies (Gaussian) and GCMC adsorption simulations (RASPA2), including pore/structure analysis (Zeo++, PoreBlazer, VMD). Built Python workflows for data processing, visualization, and ML-based property prediction to support high-throughput screening and publication-ready reporting.