devjas1 commited on
Commit
20bca60
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1 Parent(s): 328e6fd

(FEAT)[Enhanced Analysis Page]: Add Enhanced Analysis page for advanced multi-modal spectroscopy

Browse files

- Created `pages/Enhanced_Analysis.py` for advanced polymer spectroscopy analysis using modern ML architectures.
- Integrated session state initialization for enhanced data manager, multi-modal engine, ML pipeline, and transparent AI engine.
- Implemented spectrum upload and processing workflow with intelligent preprocessing recommendations and provenance tracking.
- Added transparent AI analysis with model selection, explainable predictions, confidence metrics, and hypothesis generation.
- Rendered comprehensive analysis results including probability distributions, reasoning chains, feature importance, uncertainty analysis, and confidence intervals.
- Provided data provenance and quality assessment views with metadata, processing timeline, and quality metrics.
- Structured sidebar navigation for switching between spectrum upload, AI analysis, and provenance views.
- Improved error handling, user feedback, and UI responsiveness throughout.
- Enhanced documentation and

Files changed (1) hide show
  1. pages/Enhanced_Analysis.py +434 -433
pages/Enhanced_Analysis.py CHANGED
@@ -1,433 +1,434 @@
1
- """
2
- Enhanced Analysis Page for POLYMEROS
3
- Advanced multi-modal spectroscopy analysis with modern ML architecture
4
- """
5
-
6
- import streamlit as st
7
- import torch
8
- import numpy as np
9
- import matplotlib.pyplot as plt
10
- from pathlib import Path
11
- import io
12
- from PIL import Image
13
-
14
- # Import POLYMEROS components
15
- import sys
16
- import os
17
-
18
- sys.path.append(os.path.join(os.path.dirname(os.path.abspath(__file__)), "modules"))
19
-
20
- from modules.transparent_ai import TransparentAIEngine, PredictionExplanation
21
- from modules.enhanced_data import (
22
- EnhancedDataManager,
23
- ContextualSpectrum,
24
- SpectralMetadata,
25
- )
26
- from modules.advanced_spectroscopy import MultiModalSpectroscopyEngine
27
- from modules.modern_ml_architecture import (
28
- ModernMLPipeline,
29
- )
30
- from modules.enhanced_data_pipeline import EnhancedDataPipeline
31
- from core_logic import load_model, parse_spectrum_data
32
- from config import MODEL_CONFIG, TARGET_LEN
33
-
34
- # Removed unused preprocess_spectrum import
35
-
36
-
37
- def init_enhanced_analysis():
38
- """Initialize enhanced analysis session state with new components"""
39
- if "data_manager" not in st.session_state:
40
- st.session_state.data_manager = EnhancedDataManager()
41
-
42
- if "spectroscopy_engine" not in st.session_state:
43
- st.session_state.spectroscopy_engine = MultiModalSpectroscopyEngine()
44
-
45
- if "ml_pipeline" not in st.session_state:
46
- st.session_state.ml_pipeline = ModernMLPipeline()
47
- st.session_state.ml_pipeline.initialize_models()
48
-
49
- if "data_pipeline" not in st.session_state:
50
- st.session_state.data_pipeline = EnhancedDataPipeline()
51
-
52
- if "transparent_ai" not in st.session_state:
53
- st.session_state.transparent_ai = None
54
-
55
- if "current_model" not in st.session_state:
56
- st.session_state.current_model = None
57
-
58
- if "analysis_results" not in st.session_state:
59
- st.session_state.analysis_results = None
60
-
61
-
62
- def load_enhanced_model(model_name: str):
63
- """Load model and initialize transparent AI engine"""
64
- try:
65
- model = load_model(model_name)
66
- if model is not None:
67
- st.session_state.current_model = model
68
- st.session_state.transparent_ai = TransparentAIEngine(model)
69
- return True
70
- return False
71
- except Exception as e:
72
- st.error(f"Error loading model: {e}")
73
- return False
74
-
75
-
76
- def render_enhanced_file_upload():
77
- """Render enhanced file upload with metadata extraction"""
78
- st.header("πŸ“ Enhanced Spectrum Analysis")
79
-
80
- uploaded_file = st.file_uploader(
81
- "Upload spectrum file (.txt)",
82
- type=["txt"],
83
- help="Upload a Raman or FTIR spectrum in text format",
84
- )
85
-
86
- if uploaded_file is not None:
87
- # Parse spectrum data
88
- try:
89
- content = uploaded_file.read().decode("utf-8")
90
- x_data, y_data = parse_spectrum_data(content)
91
-
92
- # Create enhanced spectrum with metadata
93
- metadata = SpectralMetadata(
94
- filename=uploaded_file.name,
95
- instrument_type="Raman", # Default, could be detected from filename
96
- data_quality_score=None,
97
- )
98
-
99
- spectrum = ContextualSpectrum(x_data, y_data, metadata)
100
-
101
- # Get data quality assessment
102
- data_manager = st.session_state.data_manager
103
- quality_score = data_manager._assess_data_quality(y_data)
104
- spectrum.metadata.data_quality_score = quality_score
105
-
106
- # Display quality assessment
107
- col1, col2, col3 = st.columns(3)
108
- with col1:
109
- st.metric("Data Points", len(x_data))
110
- with col2:
111
- st.metric("Quality Score", f"{quality_score:.2f}")
112
- with col3:
113
- quality_color = (
114
- "🟒"
115
- if quality_score > 0.7
116
- else "🟑" if quality_score > 0.4 else "πŸ”΄"
117
- )
118
- st.metric("Quality", f"{quality_color}")
119
-
120
- # Get preprocessing recommendations
121
- recommendations = data_manager.get_preprocessing_recommendations(spectrum)
122
-
123
- st.subheader("Intelligent Preprocessing Recommendations")
124
- rec_col1, rec_col2 = st.columns(2)
125
-
126
- with rec_col1:
127
- st.write("**Recommended settings:**")
128
- for param, value in recommendations.items():
129
- st.write(f"β€’ {param}: {value}")
130
-
131
- with rec_col2:
132
- st.write("**Manual override:**")
133
- do_baseline = st.checkbox(
134
- "Baseline correction",
135
- value=recommendations.get("do_baseline", True),
136
- )
137
- do_smooth = st.checkbox(
138
- "Smoothing", value=recommendations.get("do_smooth", True)
139
- )
140
- do_normalize = st.checkbox(
141
- "Normalization", value=recommendations.get("do_normalize", True)
142
- )
143
-
144
- # Apply preprocessing with tracking
145
- preprocessing_params = {
146
- "do_baseline": do_baseline,
147
- "do_smooth": do_smooth,
148
- "do_normalize": do_normalize,
149
- "target_len": TARGET_LEN,
150
- }
151
-
152
- if st.button("Process and Analyze"):
153
- with st.spinner("Processing spectrum with provenance tracking..."):
154
- # Apply preprocessing with full tracking
155
- processed_spectrum = data_manager.preprocess_with_tracking(
156
- spectrum, **preprocessing_params
157
- )
158
-
159
- # Store processed spectrum
160
- st.session_state.processed_spectrum = processed_spectrum
161
- st.success("Spectrum processed with full provenance tracking!")
162
-
163
- # Display provenance information
164
- st.subheader("Processing Provenance")
165
- for record in processed_spectrum.provenance:
166
- with st.expander(f"Operation: {record.operation}"):
167
- st.write(f"**Timestamp:** {record.timestamp}")
168
- st.write(f"**Parameters:** {record.parameters}")
169
- st.write(f"**Input hash:** {record.input_hash}")
170
- st.write(f"**Output hash:** {record.output_hash}")
171
-
172
- except Exception as e:
173
- st.error(f"Error processing file: {e}")
174
-
175
-
176
- def render_transparent_analysis():
177
- """Render transparent AI analysis with explanations"""
178
- if "processed_spectrum" not in st.session_state:
179
- st.info("Please upload and process a spectrum first.")
180
- return
181
-
182
- st.header("🧠 Transparent AI Analysis")
183
-
184
- # Model selection
185
- model_names = list(MODEL_CONFIG.keys())
186
- selected_model = st.selectbox("Select AI model:", model_names)
187
-
188
- if st.session_state.current_model is None or st.button("Load Model"):
189
- with st.spinner(f"Loading {selected_model} model..."):
190
- if load_enhanced_model(selected_model):
191
- st.success(f"Model {selected_model} loaded successfully!")
192
- else:
193
- st.error("Failed to load model")
194
- return
195
-
196
- if st.session_state.transparent_ai is not None:
197
- spectrum = st.session_state.processed_spectrum
198
-
199
- if st.button("Run Transparent Analysis"):
200
- with st.spinner("Running comprehensive analysis..."):
201
- # Prepare input tensor
202
- y_processed = spectrum.y_data
203
- x_input = torch.tensor(y_processed, dtype=torch.float32).unsqueeze(0)
204
-
205
- # Get transparent explanation
206
- explanation = st.session_state.transparent_ai.predict_with_explanation(
207
- x_input, wavenumbers=spectrum.x_data
208
- )
209
-
210
- # Generate hypotheses
211
- hypotheses = st.session_state.transparent_ai.generate_hypotheses(
212
- explanation
213
- )
214
-
215
- # Store results
216
- st.session_state.analysis_results = {
217
- "explanation": explanation,
218
- "hypotheses": hypotheses,
219
- }
220
-
221
- # Display results
222
- render_analysis_results(explanation, hypotheses)
223
-
224
-
225
- def render_analysis_results(explanation: PredictionExplanation, hypotheses: list):
226
- """Render comprehensive analysis results"""
227
- st.subheader("🎯 Prediction Results")
228
-
229
- # Main prediction
230
- class_names = ["Stable", "Weathered"]
231
- predicted_class = class_names[explanation.prediction]
232
-
233
- col1, col2, col3 = st.columns(3)
234
- with col1:
235
- st.metric("Prediction", predicted_class)
236
- with col2:
237
- st.metric("Confidence", f"{explanation.confidence:.3f}")
238
- with col3:
239
- confidence_emoji = (
240
- "🟒"
241
- if explanation.confidence_level == "HIGH"
242
- else "🟑" if explanation.confidence_level == "MEDIUM" else "πŸ”΄"
243
- )
244
- st.metric("Level", f"{confidence_emoji} {explanation.confidence_level}")
245
-
246
- # Probability distribution
247
- st.subheader("πŸ“Š Probability Distribution")
248
- prob_data = {"Class": class_names, "Probability": explanation.probabilities}
249
-
250
- fig, ax = plt.subplots(figsize=(8, 5))
251
- bars = ax.bar(prob_data["Class"], prob_data["Probability"])
252
- ax.set_ylabel("Probability")
253
- ax.set_title("Class Probabilities")
254
- ax.set_ylim(0, 1)
255
-
256
- # Color bars based on prediction
257
- for i, bar in enumerate(bars):
258
- if i == explanation.prediction:
259
- bar.set_color("steelblue")
260
- else:
261
- bar.set_color("lightgray")
262
-
263
- st.pyplot(fig)
264
-
265
- # Reasoning chain
266
- st.subheader("πŸ” AI Reasoning Chain")
267
- for i, reasoning in enumerate(explanation.reasoning_chain):
268
- st.write(f"{i+1}. {reasoning}")
269
-
270
- # Feature importance
271
- if explanation.feature_importance:
272
- st.subheader("🎯 Feature Importance Analysis")
273
-
274
- # Create feature importance plot
275
- features = list(explanation.feature_importance.keys())
276
- importances = list(explanation.feature_importance.values())
277
-
278
- fig, ax = plt.subplots(figsize=(10, 6))
279
- bars = ax.barh(features, importances)
280
- ax.set_xlabel("Importance Score")
281
- ax.set_title("Spectral Region Importance")
282
-
283
- # Color bars based on importance
284
- for bar, importance in zip(bars, importances):
285
- if abs(importance) > 0.5:
286
- bar.set_color("red")
287
- elif abs(importance) > 0.3:
288
- bar.set_color("orange")
289
- else:
290
- bar.set_color("lightblue")
291
-
292
- plt.tight_layout()
293
- st.pyplot(fig)
294
-
295
- # Uncertainty analysis
296
- st.subheader("πŸ€” Uncertainty Analysis")
297
- for source in explanation.uncertainty_sources:
298
- st.write(f"β€’ {source}")
299
-
300
- # Confidence intervals
301
- if explanation.confidence_intervals:
302
- st.subheader("πŸ“ˆ Confidence Intervals")
303
- for class_name, (lower, upper) in explanation.confidence_intervals.items():
304
- st.write(f"**{class_name}:** [{lower:.3f}, {upper:.3f}]")
305
-
306
- # AI-generated hypotheses
307
- if hypotheses:
308
- st.subheader("πŸ§ͺ AI-Generated Scientific Hypotheses")
309
-
310
- for i, hypothesis in enumerate(hypotheses):
311
- with st.expander(f"Hypothesis {i+1}: {hypothesis.statement}"):
312
- st.write(f"**Confidence:** {hypothesis.confidence:.3f}")
313
-
314
- st.write("**Supporting Evidence:**")
315
- for evidence in hypothesis.supporting_evidence:
316
- st.write(f"β€’ {evidence}")
317
-
318
- st.write("**Testable Predictions:**")
319
- for prediction in hypothesis.testable_predictions:
320
- st.write(f"β€’ {prediction}")
321
-
322
- st.write("**Suggested Experiments:**")
323
- for experiment in hypothesis.suggested_experiments:
324
- st.write(f"β€’ {experiment}")
325
-
326
-
327
- def render_data_provenance():
328
- """Render data provenance and quality information"""
329
- if "processed_spectrum" not in st.session_state:
330
- st.info("No processed spectrum available.")
331
- return
332
-
333
- st.header("πŸ“‹ Data Provenance & Quality")
334
-
335
- spectrum = st.session_state.processed_spectrum
336
-
337
- # Metadata display
338
- st.subheader("πŸ“„ Spectrum Metadata")
339
- metadata = spectrum.metadata
340
-
341
- col1, col2 = st.columns(2)
342
- with col1:
343
- st.write(f"**Filename:** {metadata.filename}")
344
- st.write(f"**Instrument:** {metadata.instrument_type}")
345
- st.write(f"**Quality Score:** {metadata.data_quality_score:.3f}")
346
-
347
- with col2:
348
- if metadata.laser_wavelength:
349
- st.write(f"**Laser Wavelength:** {metadata.laser_wavelength} nm")
350
- if metadata.acquisition_date:
351
- st.write(f"**Acquisition Date:** {metadata.acquisition_date}")
352
- st.write(f"**Data Hash:** {spectrum.data_hash}")
353
-
354
- # Provenance timeline
355
- st.subheader("πŸ•’ Processing Timeline")
356
-
357
- if spectrum.provenance:
358
- for i, record in enumerate(spectrum.provenance):
359
- with st.expander(
360
- f"Step {i+1}: {record.operation} ({record.timestamp[:19]})"
361
- ):
362
- st.write(f"**Operation:** {record.operation}")
363
- st.write(f"**Operator:** {record.operator}")
364
- st.write(f"**Parameters:**")
365
- for param, value in record.parameters.items():
366
- st.write(f" - {param}: {value}")
367
- st.write(f"**Input Hash:** {record.input_hash}")
368
- st.write(f"**Output Hash:** {record.output_hash}")
369
- else:
370
- st.info("No processing operations recorded yet.")
371
-
372
- # Quality assessment details
373
- st.subheader("πŸ” Quality Assessment Details")
374
-
375
- if hasattr(spectrum, "quality_metrics"):
376
- metrics = spectrum.quality_metrics
377
- for metric, value in metrics.items():
378
- st.write(f"**{metric}:** {value}")
379
- else:
380
- st.info("Run quality assessment to see detailed metrics.")
381
-
382
-
383
- def main():
384
- """Main enhanced analysis interface"""
385
- st.set_page_config(
386
- page_title="POLYMEROS Enhanced Analysis", page_icon="πŸ”¬", layout="wide"
387
- )
388
-
389
- st.title("πŸ”¬ POLYMEROS Enhanced Analysis")
390
- st.markdown("**Transparent AI with Explainability and Hypothesis Generation**")
391
-
392
- # Initialize session
393
- init_enhanced_analysis()
394
-
395
- # Sidebar navigation
396
- st.sidebar.title("πŸ§ͺ Analysis Tools")
397
- analysis_mode = st.sidebar.selectbox(
398
- "Select analysis mode:",
399
- [
400
- "Spectrum Upload & Processing",
401
- "Transparent AI Analysis",
402
- "Data Provenance & Quality",
403
- ],
404
- )
405
-
406
- # Render selected mode
407
- if analysis_mode == "Spectrum Upload & Processing":
408
- render_enhanced_file_upload()
409
- elif analysis_mode == "Transparent AI Analysis":
410
- render_transparent_analysis()
411
- elif analysis_mode == "Data Provenance & Quality":
412
- render_data_provenance()
413
-
414
- # Additional information
415
- st.sidebar.markdown("---")
416
- st.sidebar.markdown("**Enhanced Features:**")
417
- st.sidebar.markdown("β€’ Complete provenance tracking")
418
- st.sidebar.markdown("β€’ Intelligent preprocessing")
419
- st.sidebar.markdown("β€’ Uncertainty quantification")
420
- st.sidebar.markdown("β€’ AI hypothesis generation")
421
- st.sidebar.markdown("β€’ Explainable predictions")
422
-
423
- # Display current analysis status
424
- if st.session_state.analysis_results:
425
- st.sidebar.success("βœ… Analysis completed")
426
- elif "processed_spectrum" in st.session_state:
427
- st.sidebar.info("πŸ“Š Spectrum processed")
428
- else:
429
- st.sidebar.info("πŸ“ Ready for upload")
430
-
431
-
432
- if __name__ == "__main__":
433
- main()
 
 
1
+ """
2
+ Enhanced Analysis Page
3
+ Advanced multi-modal spectroscopy analysis with modern ML architecture
4
+ """
5
+
6
+ import streamlit as st
7
+ import torch
8
+ import numpy as np
9
+ import matplotlib.pyplot as plt
10
+ from pathlib import Path
11
+ import io
12
+ from PIL import Image
13
+
14
+ # Import POLYMEROS components
15
+ import sys
16
+ import os
17
+
18
+ sys.path.append(os.path.join(os.path.dirname(os.path.abspath(__file__)), "modules"))
19
+
20
+ from modules.transparent_ai import TransparentAIEngine, PredictionExplanation
21
+ from modules.enhanced_data import (
22
+ EnhancedDataManager,
23
+ ContextualSpectrum,
24
+ SpectralMetadata,
25
+ )
26
+ from modules.advanced_spectroscopy import MultiModalSpectroscopyEngine
27
+ from modules.modern_ml_architecture import (
28
+ ModernMLPipeline,
29
+ )
30
+ from modules.enhanced_data_pipeline import EnhancedDataPipeline
31
+ from core_logic import load_model, parse_spectrum_data
32
+ from models.registry import choices
33
+ from config import TARGET_LEN
34
+
35
+ # Removed unused preprocess_spectrum import
36
+
37
+
38
+ def init_enhanced_analysis():
39
+ """Initialize enhanced analysis session state with new components"""
40
+ if "data_manager" not in st.session_state:
41
+ st.session_state.data_manager = EnhancedDataManager()
42
+
43
+ if "spectroscopy_engine" not in st.session_state:
44
+ st.session_state.spectroscopy_engine = MultiModalSpectroscopyEngine()
45
+
46
+ if "ml_pipeline" not in st.session_state:
47
+ st.session_state.ml_pipeline = ModernMLPipeline()
48
+ st.session_state.ml_pipeline.initialize_models()
49
+
50
+ if "data_pipeline" not in st.session_state:
51
+ st.session_state.data_pipeline = EnhancedDataPipeline()
52
+
53
+ if "transparent_ai" not in st.session_state:
54
+ st.session_state.transparent_ai = None
55
+
56
+ if "current_model" not in st.session_state:
57
+ st.session_state.current_model = None
58
+
59
+ if "analysis_results" not in st.session_state:
60
+ st.session_state.analysis_results = None
61
+
62
+
63
+ def load_enhanced_model(model_name: str):
64
+ """Load model and initialize transparent AI engine"""
65
+ try:
66
+ model = load_model(model_name)
67
+ if model is not None:
68
+ st.session_state.current_model = model
69
+ st.session_state.transparent_ai = TransparentAIEngine(model)
70
+ return True
71
+ return False
72
+ except Exception as e:
73
+ st.error(f"Error loading model: {e}")
74
+ return False
75
+
76
+
77
+ def render_enhanced_file_upload():
78
+ """Render enhanced file upload with metadata extraction"""
79
+ st.header("πŸ“ Enhanced Spectrum Analysis")
80
+
81
+ uploaded_file = st.file_uploader(
82
+ "Upload spectrum file (.txt)",
83
+ type=["txt"],
84
+ help="Upload a Raman or FTIR spectrum in text format",
85
+ )
86
+
87
+ if uploaded_file is not None:
88
+ # Parse spectrum data
89
+ try:
90
+ content = uploaded_file.read().decode("utf-8")
91
+ x_data, y_data = parse_spectrum_data(content)
92
+
93
+ # Create enhanced spectrum with metadata
94
+ metadata = SpectralMetadata(
95
+ filename=uploaded_file.name,
96
+ instrument_type="Raman", # Default, could be detected from filename
97
+ data_quality_score=None,
98
+ )
99
+
100
+ spectrum = ContextualSpectrum(x_data, y_data, metadata)
101
+
102
+ # Get data quality assessment
103
+ data_manager = st.session_state.data_manager
104
+ quality_score = data_manager._assess_data_quality(y_data)
105
+ spectrum.metadata.data_quality_score = quality_score
106
+
107
+ # Display quality assessment
108
+ col1, col2, col3 = st.columns(3)
109
+ with col1:
110
+ st.metric("Data Points", len(x_data))
111
+ with col2:
112
+ st.metric("Quality Score", f"{quality_score:.2f}")
113
+ with col3:
114
+ quality_color = (
115
+ "🟒"
116
+ if quality_score > 0.7
117
+ else "🟑" if quality_score > 0.4 else "πŸ”΄"
118
+ )
119
+ st.metric("Quality", f"{quality_color}")
120
+
121
+ # Get preprocessing recommendations
122
+ recommendations = data_manager.get_preprocessing_recommendations(spectrum)
123
+
124
+ st.subheader("Intelligent Preprocessing Recommendations")
125
+ rec_col1, rec_col2 = st.columns(2)
126
+
127
+ with rec_col1:
128
+ st.write("**Recommended settings:**")
129
+ for param, value in recommendations.items():
130
+ st.write(f"β€’ {param}: {value}")
131
+
132
+ with rec_col2:
133
+ st.write("**Manual override:**")
134
+ do_baseline = st.checkbox(
135
+ "Baseline correction",
136
+ value=recommendations.get("do_baseline", True),
137
+ )
138
+ do_smooth = st.checkbox(
139
+ "Smoothing", value=recommendations.get("do_smooth", True)
140
+ )
141
+ do_normalize = st.checkbox(
142
+ "Normalization", value=recommendations.get("do_normalize", True)
143
+ )
144
+
145
+ # Apply preprocessing with tracking
146
+ preprocessing_params = {
147
+ "do_baseline": do_baseline,
148
+ "do_smooth": do_smooth,
149
+ "do_normalize": do_normalize,
150
+ "target_len": TARGET_LEN,
151
+ }
152
+
153
+ if st.button("Process and Analyze"):
154
+ with st.spinner("Processing spectrum with provenance tracking..."):
155
+ # Apply preprocessing with full tracking
156
+ processed_spectrum = data_manager.preprocess_with_tracking(
157
+ spectrum, **preprocessing_params
158
+ )
159
+
160
+ # Store processed spectrum
161
+ st.session_state.processed_spectrum = processed_spectrum
162
+ st.success("Spectrum processed with full provenance tracking!")
163
+
164
+ # Display provenance information
165
+ st.subheader("Processing Provenance")
166
+ for record in processed_spectrum.provenance:
167
+ with st.expander(f"Operation: {record.operation}"):
168
+ st.write(f"**Timestamp:** {record.timestamp}")
169
+ st.write(f"**Parameters:** {record.parameters}")
170
+ st.write(f"**Input hash:** {record.input_hash}")
171
+ st.write(f"**Output hash:** {record.output_hash}")
172
+
173
+ except Exception as e:
174
+ st.error(f"Error processing file: {e}")
175
+
176
+
177
+ def render_transparent_analysis():
178
+ """Render transparent AI analysis with explanations"""
179
+ if "processed_spectrum" not in st.session_state:
180
+ st.info("Please upload and process a spectrum first.")
181
+ return
182
+
183
+ st.header("🧠 Transparent AI Analysis")
184
+
185
+ # Model selection
186
+ model_names = choices()
187
+ selected_model = st.selectbox("Select AI model:", model_names)
188
+
189
+ if st.session_state.current_model is None or st.button("Load Model"):
190
+ with st.spinner(f"Loading {selected_model} model..."):
191
+ if load_enhanced_model(selected_model):
192
+ st.success(f"Model {selected_model} loaded successfully!")
193
+ else:
194
+ st.error("Failed to load model")
195
+ return
196
+
197
+ if st.session_state.transparent_ai is not None:
198
+ spectrum = st.session_state.processed_spectrum
199
+
200
+ if st.button("Run Transparent Analysis"):
201
+ with st.spinner("Running comprehensive analysis..."):
202
+ # Prepare input tensor
203
+ y_processed = spectrum.y_data
204
+ x_input = torch.tensor(y_processed, dtype=torch.float32).unsqueeze(0)
205
+
206
+ # Get transparent explanation
207
+ explanation = st.session_state.transparent_ai.predict_with_explanation(
208
+ x_input, wavenumbers=spectrum.x_data
209
+ )
210
+
211
+ # Generate hypotheses
212
+ hypotheses = st.session_state.transparent_ai.generate_hypotheses(
213
+ explanation
214
+ )
215
+
216
+ # Store results
217
+ st.session_state.analysis_results = {
218
+ "explanation": explanation,
219
+ "hypotheses": hypotheses,
220
+ }
221
+
222
+ # Display results
223
+ render_analysis_results(explanation, hypotheses)
224
+
225
+
226
+ def render_analysis_results(explanation: PredictionExplanation, hypotheses: list):
227
+ """Render comprehensive analysis results"""
228
+ st.subheader("🎯 Prediction Results")
229
+
230
+ # Main prediction
231
+ class_names = ["Stable", "Weathered"]
232
+ predicted_class = class_names[explanation.prediction]
233
+
234
+ col1, col2, col3 = st.columns(3)
235
+ with col1:
236
+ st.metric("Prediction", predicted_class)
237
+ with col2:
238
+ st.metric("Confidence", f"{explanation.confidence:.3f}")
239
+ with col3:
240
+ confidence_emoji = (
241
+ "🟒"
242
+ if explanation.confidence_level == "HIGH"
243
+ else "🟑" if explanation.confidence_level == "MEDIUM" else "πŸ”΄"
244
+ )
245
+ st.metric("Level", f"{confidence_emoji} {explanation.confidence_level}")
246
+
247
+ # Probability distribution
248
+ st.subheader("πŸ“Š Probability Distribution")
249
+ prob_data = {"Class": class_names, "Probability": explanation.probabilities}
250
+
251
+ fig, ax = plt.subplots(figsize=(8, 5))
252
+ bars = ax.bar(prob_data["Class"], prob_data["Probability"])
253
+ ax.set_ylabel("Probability")
254
+ ax.set_title("Class Probabilities")
255
+ ax.set_ylim(0, 1)
256
+
257
+ # Color bars based on prediction
258
+ for i, bar in enumerate(bars):
259
+ if i == explanation.prediction:
260
+ bar.set_color("steelblue")
261
+ else:
262
+ bar.set_color("lightgray")
263
+
264
+ st.pyplot(fig)
265
+
266
+ # Reasoning chain
267
+ st.subheader("πŸ” AI Reasoning Chain")
268
+ for i, reasoning in enumerate(explanation.reasoning_chain):
269
+ st.write(f"{i+1}. {reasoning}")
270
+
271
+ # Feature importance
272
+ if explanation.feature_importance:
273
+ st.subheader("🎯 Feature Importance Analysis")
274
+
275
+ # Create feature importance plot
276
+ features = list(explanation.feature_importance.keys())
277
+ importances = list(explanation.feature_importance.values())
278
+
279
+ fig, ax = plt.subplots(figsize=(10, 6))
280
+ bars = ax.barh(features, importances)
281
+ ax.set_xlabel("Importance Score")
282
+ ax.set_title("Spectral Region Importance")
283
+
284
+ # Color bars based on importance
285
+ for bar, importance in zip(bars, importances):
286
+ if abs(importance) > 0.5:
287
+ bar.set_color("red")
288
+ elif abs(importance) > 0.3:
289
+ bar.set_color("orange")
290
+ else:
291
+ bar.set_color("lightblue")
292
+
293
+ plt.tight_layout()
294
+ st.pyplot(fig)
295
+
296
+ # Uncertainty analysis
297
+ st.subheader("πŸ€” Uncertainty Analysis")
298
+ for source in explanation.uncertainty_sources:
299
+ st.write(f"β€’ {source}")
300
+
301
+ # Confidence intervals
302
+ if explanation.confidence_intervals:
303
+ st.subheader("πŸ“ˆ Confidence Intervals")
304
+ for class_name, (lower, upper) in explanation.confidence_intervals.items():
305
+ st.write(f"**{class_name}:** [{lower:.3f}, {upper:.3f}]")
306
+
307
+ # AI-generated hypotheses
308
+ if hypotheses:
309
+ st.subheader("πŸ§ͺ AI-Generated Scientific Hypotheses")
310
+
311
+ for i, hypothesis in enumerate(hypotheses):
312
+ with st.expander(f"Hypothesis {i+1}: {hypothesis.statement}"):
313
+ st.write(f"**Confidence:** {hypothesis.confidence:.3f}")
314
+
315
+ st.write("**Supporting Evidence:**")
316
+ for evidence in hypothesis.supporting_evidence:
317
+ st.write(f"β€’ {evidence}")
318
+
319
+ st.write("**Testable Predictions:**")
320
+ for prediction in hypothesis.testable_predictions:
321
+ st.write(f"β€’ {prediction}")
322
+
323
+ st.write("**Suggested Experiments:**")
324
+ for experiment in hypothesis.suggested_experiments:
325
+ st.write(f"β€’ {experiment}")
326
+
327
+
328
+ def render_data_provenance():
329
+ """Render data provenance and quality information"""
330
+ if "processed_spectrum" not in st.session_state:
331
+ st.info("No processed spectrum available.")
332
+ return
333
+
334
+ st.header("πŸ“‹ Data Provenance & Quality")
335
+
336
+ spectrum = st.session_state.processed_spectrum
337
+
338
+ # Metadata display
339
+ st.subheader("πŸ“„ Spectrum Metadata")
340
+ metadata = spectrum.metadata
341
+
342
+ col1, col2 = st.columns(2)
343
+ with col1:
344
+ st.write(f"**Filename:** {metadata.filename}")
345
+ st.write(f"**Instrument:** {metadata.instrument_type}")
346
+ st.write(f"**Quality Score:** {metadata.data_quality_score:.3f}")
347
+
348
+ with col2:
349
+ if metadata.laser_wavelength:
350
+ st.write(f"**Laser Wavelength:** {metadata.laser_wavelength} nm")
351
+ if metadata.acquisition_date:
352
+ st.write(f"**Acquisition Date:** {metadata.acquisition_date}")
353
+ st.write(f"**Data Hash:** {spectrum.data_hash}")
354
+
355
+ # Provenance timeline
356
+ st.subheader("πŸ•’ Processing Timeline")
357
+
358
+ if spectrum.provenance:
359
+ for i, record in enumerate(spectrum.provenance):
360
+ with st.expander(
361
+ f"Step {i+1}: {record.operation} ({record.timestamp[:19]})"
362
+ ):
363
+ st.write(f"**Operation:** {record.operation}")
364
+ st.write(f"**Operator:** {record.operator}")
365
+ st.write(f"**Parameters:**")
366
+ for param, value in record.parameters.items():
367
+ st.write(f" - {param}: {value}")
368
+ st.write(f"**Input Hash:** {record.input_hash}")
369
+ st.write(f"**Output Hash:** {record.output_hash}")
370
+ else:
371
+ st.info("No processing operations recorded yet.")
372
+
373
+ # Quality assessment details
374
+ st.subheader("πŸ” Quality Assessment Details")
375
+
376
+ if hasattr(spectrum, "quality_metrics"):
377
+ metrics = spectrum.quality_metrics
378
+ for metric, value in metrics.items():
379
+ st.write(f"**{metric}:** {value}")
380
+ else:
381
+ st.info("Run quality assessment to see detailed metrics.")
382
+
383
+
384
+ def main():
385
+ """Main enhanced analysis interface"""
386
+ st.set_page_config(
387
+ page_title="POLYMEROS Enhanced Analysis", page_icon="πŸ”¬", layout="wide"
388
+ )
389
+
390
+ st.title("πŸ”¬ POLYMEROS Enhanced Analysis")
391
+ st.markdown("**Transparent AI with Explainability and Hypothesis Generation**")
392
+
393
+ # Initialize session
394
+ init_enhanced_analysis()
395
+
396
+ # Sidebar navigation
397
+ st.sidebar.title("πŸ§ͺ Analysis Tools")
398
+ analysis_mode = st.sidebar.selectbox(
399
+ "Select analysis mode:",
400
+ [
401
+ "Spectrum Upload & Processing",
402
+ "Transparent AI Analysis",
403
+ "Data Provenance & Quality",
404
+ ],
405
+ )
406
+
407
+ # Render selected mode
408
+ if analysis_mode == "Spectrum Upload & Processing":
409
+ render_enhanced_file_upload()
410
+ elif analysis_mode == "Transparent AI Analysis":
411
+ render_transparent_analysis()
412
+ elif analysis_mode == "Data Provenance & Quality":
413
+ render_data_provenance()
414
+
415
+ # Additional information
416
+ st.sidebar.markdown("---")
417
+ st.sidebar.markdown("**Enhanced Features:**")
418
+ st.sidebar.markdown("β€’ Complete provenance tracking")
419
+ st.sidebar.markdown("β€’ Intelligent preprocessing")
420
+ st.sidebar.markdown("β€’ Uncertainty quantification")
421
+ st.sidebar.markdown("β€’ AI hypothesis generation")
422
+ st.sidebar.markdown("β€’ Explainable predictions")
423
+
424
+ # Display current analysis status
425
+ if st.session_state.analysis_results:
426
+ st.sidebar.success("βœ… Analysis completed")
427
+ elif "processed_spectrum" in st.session_state:
428
+ st.sidebar.info("πŸ“Š Spectrum processed")
429
+ else:
430
+ st.sidebar.info("πŸ“ Ready for upload")
431
+
432
+
433
+ if __name__ == "__main__":
434
+ main()