
Md. Saidul Islam
M.Sc. Materials Science (CAU Kiel) | ML & atomistic simulation | Building DFT-informed interatomic potential pipelines for scalable materials modeling
Selected Works
Themes
- Source Nonlinearity of implantable Electromagnetic sensors:Sensor-Coil sytem + MATLAB + Audio Interface -based excitation/acquisition pipeline with SINDy-discovered Duffing dynamics (interpretable signal + derivatives) validated via energy, stiffness, and damping analyses; ANN models (LSTM/MLP) used for comparative prediction R² ≈ 0.99 (SINDy) on acquired signals.
- Oxidation-state assignment (Reproduction & Extension): A soft-voting tree-based ensemble (GB, ET, RF, LGBM) with hybrid hyperparameter tuning on ~7k OQMD samples, reached R² ≈ 0.91 (proxy metric), delivering competitive quality on ~15× less data than typical literature sets.
- Melting-point prediction (Reproduction & Extension): A 2-level ensemble with decorrelated-custom-stacked (RF/LGBM/MLP) base learners and meta learner (GB) on ~3.041k record, achieved R² ≈ 0.83 s.
- High-throughput semantic Knowledge-Graph (Bandgaps of Semiconductors): RDF/SPARQL schema parsed (primary task)/queried (secondary task) via a local LLM (llama3.2:3b) for explainable lookups.
- High-throughput-style materials database app Flask/Jinja + SQLite/Drive backend with ETL pipelines and admin CRUD, enabling FAIR-aligned documentation (raw → features (own projects) → results) with provenance tracking and secure file delivery.
Toolbox
Materials Informatics & Data Infrastructure
MatminerPymatgen
RDKitSHAPPCA
Materials DatabasesSemantic Web (RDF; SPARQL)
Characterization & testing
AFMTEM
SEMXRDUniversal Testing Machine
VSMDSC/TGA
Machine Learning
EnsemblesPINNDNNs|GNNs
Time‑series analysisAutoML
Active LearningTensorflow
Programming & Data-analysis
Python (preferred)MATLAB
SQLHTML
API-IntegrationBashMS Excel
OriginPro
Simulation & Physics-based Modeling
COMSOLLAMMPSAbaqusQuantum ESPRESSO (DFT)
SimScale
High Throughput Databases Management
FlaskJinja
DockerSQLite
Focus areas
- Materials-Informatics
- High-Throughput Materials Development workflows
- Smart / Functional Materials
- Heat/Corrosion-resistant, high-strength, high entropy alloy systems