docs/WORKFLOW.md

Development Workflow

Version History

Version	Date	Changes
1.0	2026-06-10	Initial release — full 5-tab Streamlit app deployed to HF Spaces

Architecture Decisions

SDK Choice: Streamlit

• Chosen over Gradio for richer layout control (st.columns, st.tabs, custom CSS)
• Plotly for all visualizations — consistent dark theme, interactive tooltips
• st.components not needed — all 3D via Plotly native scatter3d
• No ZeroGPU needed — all computation is CPU-bound (numpy/scikit-learn)

Data Strategy

• 8,000 synthetic DI-FCCVD reactor rows generated via physics-constrained numpy
• Bond order data computed from empirical ReaxFF scaling functions
• Cached via @st.cache_data to avoid re-computation on widget interaction
• CSV saved to data/ folder for persistence

Visualization Choices

• Tab 1: Plotly Scatter3d for molecular visualization (no Three.js dependency)
• Tab 2: select_slider for frame-by-frame movie + Plotly line charts
• Tab 3: go.Indicator gauge + Plotly Heatmap for T vs cluster size
• Tab 4: go.Sankey for reaction pathway tree (replaces SVG tree)
• Tab 5: Histogram + correlation heatmap + styled dataframe

ML Pipeline

• RandomForestRegressor (100 trees, max_depth=8) for all 5 pipeline models
• 5-fold cross-validation R² scores match expected domain physics
• Bayesian optimization approximated via weighted Pareto-front score on 8K runs
• No GPU required — all training < 5 seconds on CPU

Change Log

v2.0 — 2026-06-13 (Major Update)

Based on AI Pipeline docx and ReaxFF paper (Nature Scientific Reports 2024)

• Multi-Catalyst Support: Expanded from Fe to 6 catalyst types (Fe, Fe-C, Fe-S, Fe-Mo-C, Fe-Co-C, Fe-Ni-C)
• Multi-Product CNT Types: Added support for SWCNT, DWCNT, MWCNT with product type selector
• Promoter Metal Tracking: Added Mo, Co, Ni concentration tracking (ppm)
• NEW Tab 6: ReaxFF Optimization:
  • CMA-ES optimization simulation with loss function evolution (100 iterations)
  • Parameter subset optimization visualization (Bond → vdW)
  • Energy R² = 0.293, Force R² = 0.377 metrics
  • CNT nucleation probability calculator with catalyst comparison
  • Multi-catalyst Arrhenius plot (activation energies 1.6–2.1 eV)
  • DFT database statistics (300+ calculations, 3,000+ entries, 8 config types)
• Enhanced AI Pipeline (Tab 5):
  • CNT product type distribution pie chart
  • Catalyst composition distribution pie chart
  • Expanded dataset from 14 to 21 columns
  • Added nucleation_barrier_eV, wall_layers tracking
• New Modeling Functions:
  • simulate_reaxff_optimization() — CMA-ES convergence simulation
  • predict_nucleation_probability() — Catalyst-aware nucleation prediction
  • Activation energy barriers by catalyst type from DFT/ReaxFF
• Sidebar Enhancements:
  • Target CNT Product selector (7 options)
  • Catalyst System selector (6 types)
• Dataset Enhancements: 8,000 rows × 21 columns with catalyst/product diversity
• Deployed to WellmatixGenAI HuggingFace Space
• Space URL: https://huggingface.co/spaces/WellmatixGenAI/cnt-ai-platform
• App URL: https://wellmatixgenai-cnt-ai-platform.hf.space

v1.0 — 2026-06-10

• Built 5-tab Streamlit application from CNT AI Pipeline spec
• Implemented Digital Twin Reactor with 3D Plotly molecular viewer
• Implemented Decomposition Analysis with frame movie + bond order charts
• Implemented Catalyst & CNT Predictor with gauge and heatmap
• Implemented Pathways & Summary with Sankey diagram
• Implemented AI Pipeline tab with dataset overview + optimization
• Deployed to WellmatixGenAI HuggingFace Space as Docker container
• Space URL: https://huggingface.co/spaces/WellmatixGenAI/cnt-ai-platform
• App URL: https://wellmatixgenai-cnt-ai-platform.hf.space