Zain Ul Abideen Zain Ul Abideen

Computational nanochemistry

Zain Ul Abideen

I develop the QDSpace web application, where the group’s quantum-dot models are built and run, and Orchestr.AI, which trains the force fields behind them. Prof. Ivan Infante leads the group.

Current research Software
Atomistic colloidal quantum dot

Current position

Current position

BCMaterials, Leioa

Predoctoral researcher, since July 2023. Experience

Current research

Current research

Quantum-dot force fields

Machine-learning force fields for quantum dots at BCMaterials. Data, training, and evaluation pipelines.

  • Computational materials

Foundation potential for quantum dots

One potential for quantum dots, rather than a new force field for each system.

AI-based drug design

Molecular property prediction and QSAR: solubility, bioactivity, and pIC50.

  • Protein-ligand simulation

Software

Software

Quantum Dot LibraryQuantum Dot Builder

Web

QDSpace

Browser code for constructing a dot and connecting the simulations. Web · Repo.

Orchestr.AI

Unified platform

Orchestr.AI

Machine-learning interatomic potentials. One install and one YAML file, from training through to inference. Repo.

Desktop

QDSpace Desktop

The same quantum-dot tools in a desktop app, including a local MACE sidecar so prediction does not need a server. Repo.

Technical skills

Technical skills

Programming languages

  • Python
  • Java
  • Rust
  • C++
  • Perl
  • C
  • Bash

Core Python libraries

  • NumPy
  • Pandas
  • tqdm
  • ipywidgets
  • PyInstaller

Machine learning

  • TensorFlow
  • Keras
  • PyTorch
  • Hugging Face Transformers
  • AutoML
  • PyCaret
  • Scikit-learn
  • sklearn-genetic
  • PyGAD
  • Mlxtend

NLP libraries

  • NLTK
  • spaCy
  • Gensim
  • BERTopic
  • TextBlob
  • Tweepy
  • rake_nltk
  • YAKE
  • KeyBERT
  • suma_TextRank
  • Sentence Transformers
  • wordcloud
  • LeXmo

LLM and retrieval

  • OpenAI API
  • DeepSeek
  • Claude
  • Ollama
  • LangChain
  • LangGraph
  • ChromaDB
  • Chainlit
  • FlashRank
  • BM25 Retrieval
  • Hugging Face Embeddings
  • CrewAI
  • FAISS

LLM fine-tuning

  • LoRA
  • PEFT

Molecular simulation

  • OpenMM
  • MDAnalysis
  • RDKit
  • DScribe
  • ASE
  • GROMACS

Automation and scraping

  • BeautifulSoup
  • Selenium
  • scrapling
  • requests_html
  • Helium
  • urllib3
  • HTTPX
  • PyAutoGUI
  • Pywinauto

Desktop and web frameworks

  • PyQt5 (QtDesigner)
  • Tkinter
  • PySimpleGUI
  • Django
  • Flask
  • FastAPI
  • Streamlit
  • Gradio

Frontend

  • Svelte
  • Vite
  • JavaScript
  • MatterViz

Cloud and serverless

  • AWS Lambda
  • API Gateway
  • S3
  • CloudFront
  • AWS SAM
  • boto3
  • botocore
  • Mangum

Big data

  • PySpark

Tools and IDEs

  • RapidMiner
  • Weka
  • JupyterLab
  • PyCharm
  • VS Code
  • Google Colab
  • Kaggle Notebook
  • Git
  • Jira
  • PyGitHub

DevOps

  • Docker
  • GitHub Actions
  • CI/CD pipelines
  • AWS Lambda container deployment

AI development tools

  • Antigravity
  • OpenCode
  • Claude CLI
  • Cursor
  • GitHub Copilot

Deployments

  • Streamlit Cloud
  • Heroku
  • Hugging Face Spaces

Cloud application platform

  • MindSpore

Scientific visualization

  • VMD
  • ChimeraX
  • py3Dmol

Visualization libraries

  • Matplotlib
  • Seaborn
  • Plotly
  • t-SNE
  • pyLDAVis
  • pandas-profiling
  • sweetviz
  • AutoViz
  • D-Tale
  • NetworkX
  • Graphviz
  • Bokeh
  • Folium
  • Turtle

Contact

Contact

Location
UPV/EHU Science Park, Leioa, Spain
Address
BCMaterials, Basque Center for Materials, Applications and Nanostructures, UPV/EHU Science Park, 48940 Leioa (Bizkaia), Spain
References
Prof. Ivan Infante, BCMaterials.
Dr Raja Hashim, University of Europe for Applied Sciences.
Dr Zahoor Ur Rehman, COMSATS Attock.
Emails on request.
BCMaterials
↑