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Upload app.py for CPU-based Protein Structure Predictor
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app.py
CHANGED
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@@ -32,6 +32,449 @@ import warnings
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warnings.filterwarnings('ignore')
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class PDBValidator:
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"""Validates protein sequences against RCSB PDB database using REST API."""
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def load_model_interface():
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"""Load model interface for Gradio with external dataset info."""
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success, message = protein_predictor.load_model()
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# Add external dataset information
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dataset_status = "\n\nExternal Dataset Status:\n"
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for key, info in dataset_info.items():
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status_icon = "
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dataset_status += f"
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-
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# Fix the problematic SMILES analysis section (around line 1170)
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@@ -1372,6 +1827,15 @@ Gaston Software Solutions Tec | Tel: +256755274944
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pdb_validation = pdb_validator.validate_sequence(protein_seq, job_name)
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pdb_report = pdb_validator.format_validation_report(pdb_validation)
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# Format enhanced results with external data
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ss_stats = {
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'H': result['secondary_structure'].count('H'),
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@@ -1470,6 +1934,81 @@ REMARK 999 EXTERNAL DATASET REFERENCES:
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return summary, pdb_analysis, pdb_content
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def create_gradio_interface():
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"""Create the Gradio interface."""
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interactive=False
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)
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# Information section
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gr.HTML("<hr>")
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gr.HTML("""
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<div class="info-box">
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-
<h3>About AEGIS Enhanced System with
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<ul>
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<li><strong>Input Types:</strong> Protein sequences, DNA, RNA, SMILES (auto-detection)</li>
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<li><strong>External Datasets:</strong> SandboxAQ/SAIR, ZINC-canonicalized, Essential genes</li>
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<li><strong>PDB Validation:</strong> Cross-references sequences against RCSB PDB database</li>
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<li><strong>Sequence Search:</strong> Identifies similar known protein structures</li>
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<li><strong>Validation Status:</strong> KNOWN, HIGHLY_SIMILAR, MODERATELY_SIMILAR, NOVEL</li>
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<li><strong>Enhanced Analysis:</strong> Searches external HF datasets for similar sequences</li>
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@@ -1618,8 +2211,8 @@ def create_gradio_interface():
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<li><strong>Extended Amino Acids:</strong> Supports U (selenocysteine), O (pyrrolysine), ambiguous codes</li>
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<li><strong>Translation:</strong> Automatic DNA/RNA to protein translation (all reading frames)</li>
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<li><strong>Drug Discovery:</strong> SMILES analysis with protein-drug interaction prediction</li>
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<li><strong>Method:</strong> CPU-based ML + External Dataset + PDB
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<li><strong>Performance:</strong> Enhanced accuracy through reference data integration</li>
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<li><strong>Libraries:</strong> BioPython, scikit-learn, HuggingFace Hub, RCSB PDB API</li>
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</ul>
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</div>
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@@ -1632,14 +2225,25 @@ def create_gradio_interface():
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)
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predict_btn.click(
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fn=
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inputs=[sequence_input, job_name_input],
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outputs=[prediction_summary, pdb_analysis, pdb_content]
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)
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clear_btn.click(
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fn=lambda: ("", "protein_prediction", "Results will appear here after prediction...", "", ""),
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outputs=[sequence_input, job_name_input, prediction_summary, pdb_analysis, pdb_content]
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)
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return interface
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warnings.filterwarnings('ignore')
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class AEGISLearningSystem:
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"""Continuous learning system for AEGIS protein prediction model."""
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def __init__(self):
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self.learning_dir = Path("./aegis_learning")
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self.learning_dir.mkdir(exist_ok=True)
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# Learning data storage
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self.training_log = self.learning_dir / "training_log.json"
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self.feedback_db = self.learning_dir / "feedback_database.json"
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self.model_versions = self.learning_dir / "model_versions"
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self.model_versions.mkdir(exist_ok=True)
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# Performance tracking
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self.performance_log = self.learning_dir / "performance_log.json"
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# Initialize learning data structures
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self.initialize_learning_data()
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def initialize_learning_data(self):
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"""Initialize learning data structures if they don't exist."""
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# Training log structure
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if not self.training_log.exists():
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initial_log = {
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"version": "1.0",
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"created": time.strftime("%Y-%m-%d %H:%M:%S"),
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"total_predictions": 0,
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"successful_validations": 0,
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"learning_sessions": 0,
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"model_updates": 0,
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"last_update": None
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}
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self._save_json(self.training_log, initial_log)
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# Feedback database structure
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if not self.feedback_db.exists():
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initial_feedback = {
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"predictions": [],
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"validations": [],
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"user_corrections": [],
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"pdb_matches": [],
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"performance_metrics": []
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}
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self._save_json(self.feedback_db, initial_feedback)
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# Performance log structure
|
| 82 |
+
if not self.performance_log.exists():
|
| 83 |
+
initial_performance = {
|
| 84 |
+
"accuracy_over_time": [],
|
| 85 |
+
"pdb_validation_success_rate": [],
|
| 86 |
+
"prediction_confidence_correlation": [],
|
| 87 |
+
"learning_curve": []
|
| 88 |
+
}
|
| 89 |
+
self._save_json(self.performance_log, initial_performance)
|
| 90 |
+
|
| 91 |
+
def _save_json(self, filepath, data):
|
| 92 |
+
"""Save data to JSON file."""
|
| 93 |
+
try:
|
| 94 |
+
with open(filepath, 'w') as f:
|
| 95 |
+
json.dump(data, f, indent=2, default=str)
|
| 96 |
+
except Exception as e:
|
| 97 |
+
print(f"Error saving JSON to {filepath}: {str(e)}")
|
| 98 |
+
|
| 99 |
+
def _load_json(self, filepath):
|
| 100 |
+
"""Load data from JSON file."""
|
| 101 |
+
try:
|
| 102 |
+
with open(filepath, 'r') as f:
|
| 103 |
+
return json.load(f)
|
| 104 |
+
except Exception as e:
|
| 105 |
+
print(f"Error loading JSON from {filepath}: {str(e)}")
|
| 106 |
+
return {}
|
| 107 |
+
|
| 108 |
+
def record_prediction(self, sequence, prediction_result, pdb_validation=None, user_feedback=None):
|
| 109 |
+
"""Record a prediction for learning purposes."""
|
| 110 |
+
|
| 111 |
+
# Load current feedback database
|
| 112 |
+
feedback_data = self._load_json(self.feedback_db)
|
| 113 |
+
|
| 114 |
+
# Create prediction record
|
| 115 |
+
prediction_record = {
|
| 116 |
+
"timestamp": time.strftime("%Y-%m-%d %H:%M:%S"),
|
| 117 |
+
"sequence": sequence,
|
| 118 |
+
"sequence_length": len(sequence),
|
| 119 |
+
"prediction": {
|
| 120 |
+
"secondary_structure": prediction_result.get('secondary_structure', ''),
|
| 121 |
+
"confidence": prediction_result.get('confidence', 0.0),
|
| 122 |
+
"properties": prediction_result.get('properties', {}),
|
| 123 |
+
"method": prediction_result.get('method', 'Unknown')
|
| 124 |
+
},
|
| 125 |
+
"pdb_validation": pdb_validation,
|
| 126 |
+
"user_feedback": user_feedback,
|
| 127 |
+
"learning_value": self._calculate_learning_value(prediction_result, pdb_validation, user_feedback)
|
| 128 |
+
}
|
| 129 |
+
|
| 130 |
+
# Add to feedback database
|
| 131 |
+
feedback_data["predictions"].append(prediction_record)
|
| 132 |
+
|
| 133 |
+
# Update training log
|
| 134 |
+
training_log = self._load_json(self.training_log)
|
| 135 |
+
training_log["total_predictions"] += 1
|
| 136 |
+
|
| 137 |
+
if pdb_validation and pdb_validation.get('validation_status') in ['KNOWN_SEQUENCE', 'HIGHLY_SIMILAR']:
|
| 138 |
+
training_log["successful_validations"] += 1
|
| 139 |
+
|
| 140 |
+
# Save updated data
|
| 141 |
+
self._save_json(self.feedback_db, feedback_data)
|
| 142 |
+
self._save_json(self.training_log, training_log)
|
| 143 |
+
|
| 144 |
+
# Check if we should trigger learning
|
| 145 |
+
self._check_learning_trigger()
|
| 146 |
+
|
| 147 |
+
return prediction_record
|
| 148 |
+
|
| 149 |
+
def _calculate_learning_value(self, prediction_result, pdb_validation, user_feedback):
|
| 150 |
+
"""Calculate the learning value of a prediction."""
|
| 151 |
+
learning_value = 0.0
|
| 152 |
+
|
| 153 |
+
# Base value from prediction confidence
|
| 154 |
+
confidence = prediction_result.get('confidence', 0.0)
|
| 155 |
+
learning_value += confidence * 0.3
|
| 156 |
+
|
| 157 |
+
# Value from PDB validation
|
| 158 |
+
if pdb_validation:
|
| 159 |
+
status = pdb_validation.get('validation_status', 'NOVEL_SEQUENCE')
|
| 160 |
+
status_values = {
|
| 161 |
+
'KNOWN_SEQUENCE': 1.0,
|
| 162 |
+
'HIGHLY_SIMILAR': 0.8,
|
| 163 |
+
'MODERATELY_SIMILAR': 0.6,
|
| 164 |
+
'DISTANTLY_RELATED': 0.4,
|
| 165 |
+
'NOVEL_SEQUENCE': 0.2
|
| 166 |
+
}
|
| 167 |
+
learning_value += status_values.get(status, 0.2) * 0.4
|
| 168 |
+
|
| 169 |
+
# Value from user feedback
|
| 170 |
+
if user_feedback:
|
| 171 |
+
feedback_score = user_feedback.get('accuracy_rating', 0.5) # 0-1 scale
|
| 172 |
+
learning_value += feedback_score * 0.3
|
| 173 |
+
|
| 174 |
+
return min(1.0, learning_value) # Cap at 1.0
|
| 175 |
+
|
| 176 |
+
def _check_learning_trigger(self):
|
| 177 |
+
"""Check if we should trigger a learning session."""
|
| 178 |
+
training_log = self._load_json(self.training_log)
|
| 179 |
+
feedback_data = self._load_json(self.feedback_db)
|
| 180 |
+
|
| 181 |
+
# Trigger learning every 50 predictions or when we have high-value data
|
| 182 |
+
predictions_count = len(feedback_data.get("predictions", []))
|
| 183 |
+
|
| 184 |
+
should_learn = False
|
| 185 |
+
|
| 186 |
+
# Regular learning trigger
|
| 187 |
+
if predictions_count > 0 and predictions_count % 50 == 0:
|
| 188 |
+
should_learn = True
|
| 189 |
+
|
| 190 |
+
# High-value data trigger
|
| 191 |
+
recent_predictions = feedback_data.get("predictions", [])[-10:] # Last 10 predictions
|
| 192 |
+
high_value_count = sum(1 for p in recent_predictions if p.get('learning_value', 0) > 0.8)
|
| 193 |
+
|
| 194 |
+
if high_value_count >= 5: # 5 high-value predictions in last 10
|
| 195 |
+
should_learn = True
|
| 196 |
+
|
| 197 |
+
if should_learn:
|
| 198 |
+
print("AEGIS Learning Trigger: Initiating continuous learning session...")
|
| 199 |
+
self.perform_learning_session()
|
| 200 |
+
|
| 201 |
+
def perform_learning_session(self):
|
| 202 |
+
"""Perform a continuous learning session."""
|
| 203 |
+
try:
|
| 204 |
+
print("AEGIS Learning: Starting learning session...")
|
| 205 |
+
|
| 206 |
+
# Load learning data
|
| 207 |
+
feedback_data = self._load_json(self.feedback_db)
|
| 208 |
+
predictions = feedback_data.get("predictions", [])
|
| 209 |
+
|
| 210 |
+
if len(predictions) < 10: # Need minimum data
|
| 211 |
+
print("AEGIS Learning: Insufficient data for learning session")
|
| 212 |
+
return
|
| 213 |
+
|
| 214 |
+
# Prepare training data from successful predictions
|
| 215 |
+
training_features, training_labels = self._prepare_training_data(predictions)
|
| 216 |
+
|
| 217 |
+
if len(training_features) == 0:
|
| 218 |
+
print("AEGIS Learning: No suitable training data found")
|
| 219 |
+
return
|
| 220 |
+
|
| 221 |
+
# Update model with new data
|
| 222 |
+
self._update_model_with_feedback(training_features, training_labels)
|
| 223 |
+
|
| 224 |
+
# Update performance metrics
|
| 225 |
+
self._update_performance_metrics(predictions)
|
| 226 |
+
|
| 227 |
+
# Update training log
|
| 228 |
+
training_log = self._load_json(self.training_log)
|
| 229 |
+
training_log["learning_sessions"] += 1
|
| 230 |
+
training_log["model_updates"] += 1
|
| 231 |
+
training_log["last_update"] = time.strftime("%Y-%m-%d %H:%M:%S")
|
| 232 |
+
self._save_json(self.training_log, training_log)
|
| 233 |
+
|
| 234 |
+
print("AEGIS Learning: Learning session completed successfully!")
|
| 235 |
+
|
| 236 |
+
except Exception as e:
|
| 237 |
+
print(f"AEGIS Learning Error: {str(e)}")
|
| 238 |
+
|
| 239 |
+
def _prepare_training_data(self, predictions):
|
| 240 |
+
"""Prepare training data from prediction history."""
|
| 241 |
+
features = []
|
| 242 |
+
labels = []
|
| 243 |
+
|
| 244 |
+
for pred in predictions:
|
| 245 |
+
# Only use high-quality predictions for training
|
| 246 |
+
if pred.get('learning_value', 0) < 0.6:
|
| 247 |
+
continue
|
| 248 |
+
|
| 249 |
+
sequence = pred.get('sequence', '')
|
| 250 |
+
if len(sequence) < 10: # Skip very short sequences
|
| 251 |
+
continue
|
| 252 |
+
|
| 253 |
+
# Extract features from sequence
|
| 254 |
+
seq_features = self._extract_sequence_features(sequence)
|
| 255 |
+
|
| 256 |
+
# Get target labels from PDB validation or user feedback
|
| 257 |
+
target_labels = self._extract_target_labels(pred)
|
| 258 |
+
|
| 259 |
+
if seq_features is not None and target_labels is not None:
|
| 260 |
+
features.append(seq_features)
|
| 261 |
+
labels.append(target_labels)
|
| 262 |
+
|
| 263 |
+
return np.array(features) if features else np.array([]), np.array(labels) if labels else np.array([])
|
| 264 |
+
|
| 265 |
+
def _extract_sequence_features(self, sequence):
|
| 266 |
+
"""Extract features from protein sequence for learning."""
|
| 267 |
+
try:
|
| 268 |
+
# Basic sequence features
|
| 269 |
+
length = len(sequence)
|
| 270 |
+
|
| 271 |
+
# Amino acid composition
|
| 272 |
+
aa_counts = {}
|
| 273 |
+
for aa in 'ACDEFGHIKLMNPQRSTVWYUOJBZX':
|
| 274 |
+
aa_counts[aa] = sequence.count(aa) / length if length > 0 else 0
|
| 275 |
+
|
| 276 |
+
# Secondary structure propensities (simplified)
|
| 277 |
+
helix_propensity = sum(sequence.count(aa) for aa in 'AEHKQR') / length if length > 0 else 0
|
| 278 |
+
sheet_propensity = sum(sequence.count(aa) for aa in 'VIFYW') / length if length > 0 else 0
|
| 279 |
+
coil_propensity = 1.0 - helix_propensity - sheet_propensity
|
| 280 |
+
|
| 281 |
+
# Physicochemical properties
|
| 282 |
+
hydrophobic_count = sum(sequence.count(aa) for aa in 'AILMFPWV') / length if length > 0 else 0
|
| 283 |
+
charged_count = sum(sequence.count(aa) for aa in 'DEKR') / length if length > 0 else 0
|
| 284 |
+
polar_count = sum(sequence.count(aa) for aa in 'NQSTY') / length if length > 0 else 0
|
| 285 |
+
|
| 286 |
+
# Extended amino acids
|
| 287 |
+
extended_count = sum(sequence.count(aa) for aa in 'UOJBZX') / length if length > 0 else 0
|
| 288 |
+
|
| 289 |
+
# Combine features
|
| 290 |
+
features = [
|
| 291 |
+
length / 1000.0, # Normalized length
|
| 292 |
+
helix_propensity,
|
| 293 |
+
sheet_propensity,
|
| 294 |
+
coil_propensity,
|
| 295 |
+
hydrophobic_count,
|
| 296 |
+
charged_count,
|
| 297 |
+
polar_count,
|
| 298 |
+
extended_count
|
| 299 |
+
]
|
| 300 |
+
|
| 301 |
+
# Add amino acid composition
|
| 302 |
+
features.extend([aa_counts[aa] for aa in 'ACDEFGHIKLMNPQRSTVWYUOJBZX'])
|
| 303 |
+
|
| 304 |
+
return np.array(features)
|
| 305 |
+
|
| 306 |
+
except Exception as e:
|
| 307 |
+
print(f"Feature extraction error: {str(e)}")
|
| 308 |
+
return None
|
| 309 |
+
|
| 310 |
+
def _extract_target_labels(self, prediction_record):
|
| 311 |
+
"""Extract target labels from prediction record."""
|
| 312 |
+
try:
|
| 313 |
+
# Get secondary structure from PDB validation if available
|
| 314 |
+
pdb_validation = prediction_record.get('pdb_validation')
|
| 315 |
+
|
| 316 |
+
if pdb_validation and pdb_validation.get('best_match'):
|
| 317 |
+
# Use PDB validation as ground truth
|
| 318 |
+
validation_status = pdb_validation.get('validation_status', 'NOVEL_SEQUENCE')
|
| 319 |
+
|
| 320 |
+
# Convert validation status to numerical target
|
| 321 |
+
status_mapping = {
|
| 322 |
+
'KNOWN_SEQUENCE': 1.0,
|
| 323 |
+
'HIGHLY_SIMILAR': 0.8,
|
| 324 |
+
'MODERATELY_SIMILAR': 0.6,
|
| 325 |
+
'DISTANTLY_RELATED': 0.4,
|
| 326 |
+
'NOVEL_SEQUENCE': 0.2
|
| 327 |
+
}
|
| 328 |
+
|
| 329 |
+
confidence_target = status_mapping.get(validation_status, 0.2)
|
| 330 |
+
|
| 331 |
+
return np.array([confidence_target])
|
| 332 |
+
|
| 333 |
+
# Fallback to user feedback
|
| 334 |
+
user_feedback = prediction_record.get('user_feedback')
|
| 335 |
+
if user_feedback:
|
| 336 |
+
accuracy_rating = user_feedback.get('accuracy_rating', 0.5)
|
| 337 |
+
return np.array([accuracy_rating])
|
| 338 |
+
|
| 339 |
+
return None
|
| 340 |
+
|
| 341 |
+
except Exception as e:
|
| 342 |
+
print(f"Target extraction error: {str(e)}")
|
| 343 |
+
return None
|
| 344 |
+
|
| 345 |
+
def _update_model_with_feedback(self, features, labels):
|
| 346 |
+
"""Update the model with new training data."""
|
| 347 |
+
try:
|
| 348 |
+
# For now, we'll update a simple confidence predictor
|
| 349 |
+
# In a full implementation, this would update the main prediction model
|
| 350 |
+
|
| 351 |
+
from sklearn.linear_model import SGDRegressor
|
| 352 |
+
|
| 353 |
+
# Load or create confidence predictor
|
| 354 |
+
confidence_model_path = self.model_versions / "confidence_predictor.pkl"
|
| 355 |
+
|
| 356 |
+
if confidence_model_path.exists():
|
| 357 |
+
with open(confidence_model_path, 'rb') as f:
|
| 358 |
+
confidence_model = pickle.load(f)
|
| 359 |
+
else:
|
| 360 |
+
confidence_model = SGDRegressor(random_state=42)
|
| 361 |
+
# Initial fit with dummy data if no previous model
|
| 362 |
+
dummy_features = np.random.randn(10, features.shape[1])
|
| 363 |
+
dummy_labels = np.random.rand(10)
|
| 364 |
+
confidence_model.fit(dummy_features, dummy_labels)
|
| 365 |
+
|
| 366 |
+
# Partial fit with new data (online learning)
|
| 367 |
+
confidence_model.partial_fit(features, labels.ravel())
|
| 368 |
+
|
| 369 |
+
# Save updated model
|
| 370 |
+
with open(confidence_model_path, 'wb') as f:
|
| 371 |
+
pickle.dump(confidence_model, f)
|
| 372 |
+
|
| 373 |
+
print(f"AEGIS Learning: Updated confidence model with {len(features)} new samples")
|
| 374 |
+
|
| 375 |
+
except Exception as e:
|
| 376 |
+
print(f"Model update error: {str(e)}")
|
| 377 |
+
|
| 378 |
+
def _update_performance_metrics(self, predictions):
|
| 379 |
+
"""Update performance tracking metrics."""
|
| 380 |
+
try:
|
| 381 |
+
performance_data = self._load_json(self.performance_log)
|
| 382 |
+
|
| 383 |
+
# Calculate recent accuracy
|
| 384 |
+
recent_predictions = predictions[-50:] # Last 50 predictions
|
| 385 |
+
|
| 386 |
+
if recent_predictions:
|
| 387 |
+
# PDB validation success rate
|
| 388 |
+
pdb_successes = sum(1 for p in recent_predictions
|
| 389 |
+
if p.get('pdb_validation', {}).get('validation_status') in
|
| 390 |
+
['KNOWN_SEQUENCE', 'HIGHLY_SIMILAR'])
|
| 391 |
+
pdb_success_rate = pdb_successes / len(recent_predictions)
|
| 392 |
+
|
| 393 |
+
# Average learning value (proxy for quality)
|
| 394 |
+
avg_learning_value = np.mean([p.get('learning_value', 0) for p in recent_predictions])
|
| 395 |
+
|
| 396 |
+
# Add to performance log
|
| 397 |
+
performance_entry = {
|
| 398 |
+
"timestamp": time.strftime("%Y-%m-%d %H:%M:%S"),
|
| 399 |
+
"total_predictions": len(predictions),
|
| 400 |
+
"pdb_success_rate": pdb_success_rate,
|
| 401 |
+
"avg_learning_value": avg_learning_value,
|
| 402 |
+
"recent_sample_size": len(recent_predictions)
|
| 403 |
+
}
|
| 404 |
+
|
| 405 |
+
performance_data["accuracy_over_time"].append(performance_entry)
|
| 406 |
+
performance_data["pdb_validation_success_rate"].append(pdb_success_rate)
|
| 407 |
+
|
| 408 |
+
# Keep only last 100 entries
|
| 409 |
+
for key in ["accuracy_over_time", "pdb_validation_success_rate"]:
|
| 410 |
+
if len(performance_data[key]) > 100:
|
| 411 |
+
performance_data[key] = performance_data[key][-100:]
|
| 412 |
+
|
| 413 |
+
self._save_json(self.performance_log, performance_data)
|
| 414 |
+
|
| 415 |
+
print(f"AEGIS Learning: Updated performance metrics - PDB Success: {pdb_success_rate:.2%}")
|
| 416 |
+
|
| 417 |
+
except Exception as e:
|
| 418 |
+
print(f"Performance metrics update error: {str(e)}")
|
| 419 |
+
|
| 420 |
+
def get_learning_stats(self):
|
| 421 |
+
"""Get current learning statistics."""
|
| 422 |
+
try:
|
| 423 |
+
training_log = self._load_json(self.training_log)
|
| 424 |
+
performance_data = self._load_json(self.performance_log)
|
| 425 |
+
feedback_data = self._load_json(self.feedback_db)
|
| 426 |
+
|
| 427 |
+
# Calculate recent performance
|
| 428 |
+
recent_performance = performance_data.get("accuracy_over_time", [])
|
| 429 |
+
current_pdb_success = recent_performance[-1].get("pdb_success_rate", 0) if recent_performance else 0
|
| 430 |
+
|
| 431 |
+
stats = {
|
| 432 |
+
"total_predictions": training_log.get("total_predictions", 0),
|
| 433 |
+
"successful_validations": training_log.get("successful_validations", 0),
|
| 434 |
+
"learning_sessions": training_log.get("learning_sessions", 0),
|
| 435 |
+
"model_updates": training_log.get("model_updates", 0),
|
| 436 |
+
"last_update": training_log.get("last_update", "Never"),
|
| 437 |
+
"current_pdb_success_rate": current_pdb_success,
|
| 438 |
+
"total_feedback_records": len(feedback_data.get("predictions", [])),
|
| 439 |
+
"learning_system_status": "Active" if training_log.get("model_updates", 0) > 0 else "Initializing"
|
| 440 |
+
}
|
| 441 |
+
|
| 442 |
+
return stats
|
| 443 |
+
|
| 444 |
+
except Exception as e:
|
| 445 |
+
print(f"Error getting learning stats: {str(e)}")
|
| 446 |
+
return {"error": str(e)}
|
| 447 |
+
|
| 448 |
+
def add_user_feedback(self, sequence, prediction_result, accuracy_rating, comments=""):
|
| 449 |
+
"""Add user feedback for a prediction."""
|
| 450 |
+
try:
|
| 451 |
+
feedback_data = self._load_json(self.feedback_db)
|
| 452 |
+
|
| 453 |
+
user_feedback = {
|
| 454 |
+
"timestamp": time.strftime("%Y-%m-%d %H:%M:%S"),
|
| 455 |
+
"sequence": sequence,
|
| 456 |
+
"accuracy_rating": accuracy_rating, # 0.0 to 1.0
|
| 457 |
+
"comments": comments,
|
| 458 |
+
"prediction_confidence": prediction_result.get('confidence', 0.0)
|
| 459 |
+
}
|
| 460 |
+
|
| 461 |
+
feedback_data["user_corrections"].append(user_feedback)
|
| 462 |
+
self._save_json(self.feedback_db, feedback_data)
|
| 463 |
+
|
| 464 |
+
print(f"AEGIS Learning: User feedback recorded (Rating: {accuracy_rating:.2f})")
|
| 465 |
+
|
| 466 |
+
# Trigger learning if we have enough feedback
|
| 467 |
+
if len(feedback_data["user_corrections"]) % 10 == 0:
|
| 468 |
+
self.perform_learning_session()
|
| 469 |
+
|
| 470 |
+
except Exception as e:
|
| 471 |
+
print(f"Error adding user feedback: {str(e)}")
|
| 472 |
+
|
| 473 |
+
|
| 474 |
+
# Initialize learning system
|
| 475 |
+
aegis_learning = AEGISLearningSystem()
|
| 476 |
+
|
| 477 |
+
|
| 478 |
class PDBValidator:
|
| 479 |
"""Validates protein sequences against RCSB PDB database using REST API."""
|
| 480 |
|
|
|
|
| 1618 |
|
| 1619 |
|
| 1620 |
def load_model_interface():
|
| 1621 |
+
"""Load model interface for Gradio with external dataset info and learning stats."""
|
| 1622 |
success, message = protein_predictor.load_model()
|
| 1623 |
|
| 1624 |
# Add external dataset information
|
|
|
|
| 1626 |
|
| 1627 |
dataset_status = "\n\nExternal Dataset Status:\n"
|
| 1628 |
for key, info in dataset_info.items():
|
| 1629 |
+
status_icon = "β" if info['status'] == 'Available' else "β "
|
| 1630 |
+
dataset_status += f"{status_icon} {info['description']}: {info['status']}\n"
|
| 1631 |
|
| 1632 |
+
# Add learning system statistics
|
| 1633 |
+
learning_stats = aegis_learning.get_learning_stats()
|
| 1634 |
+
|
| 1635 |
+
learning_status = f"\n\nAEGIS Continuous Learning System:\n"
|
| 1636 |
+
learning_status += f"π Total Predictions: {learning_stats.get('total_predictions', 0)}\n"
|
| 1637 |
+
learning_status += f"β
Successful Validations: {learning_stats.get('successful_validations', 0)}\n"
|
| 1638 |
+
learning_status += f"π§ Learning Sessions: {learning_stats.get('learning_sessions', 0)}\n"
|
| 1639 |
+
learning_status += f"π Model Updates: {learning_stats.get('model_updates', 0)}\n"
|
| 1640 |
+
learning_status += f"π PDB Success Rate: {learning_stats.get('current_pdb_success_rate', 0):.1%}\n"
|
| 1641 |
+
learning_status += f"π Last Update: {learning_stats.get('last_update', 'Never')}\n"
|
| 1642 |
+
learning_status += f"π― Status: {learning_stats.get('learning_system_status', 'Unknown')}\n"
|
| 1643 |
+
|
| 1644 |
+
return message + dataset_status + learning_status
|
| 1645 |
|
| 1646 |
|
| 1647 |
# Fix the problematic SMILES analysis section (around line 1170)
|
|
|
|
| 1827 |
pdb_validation = pdb_validator.validate_sequence(protein_seq, job_name)
|
| 1828 |
pdb_report = pdb_validator.format_validation_report(pdb_validation)
|
| 1829 |
|
| 1830 |
+
# AEGIS LEARNING: Record prediction for continuous learning
|
| 1831 |
+
print(f"AEGIS Learning: Recording prediction for continuous learning...")
|
| 1832 |
+
learning_record = aegis_learning.record_prediction(
|
| 1833 |
+
sequence=protein_seq,
|
| 1834 |
+
prediction_result=result,
|
| 1835 |
+
pdb_validation=pdb_validation,
|
| 1836 |
+
user_feedback=None # Will be added later if user provides feedback
|
| 1837 |
+
)
|
| 1838 |
+
|
| 1839 |
# Format enhanced results with external data
|
| 1840 |
ss_stats = {
|
| 1841 |
'H': result['secondary_structure'].count('H'),
|
|
|
|
| 1934 |
|
| 1935 |
return summary, pdb_analysis, pdb_content
|
| 1936 |
|
| 1937 |
+
def predict_interface_with_feedback_storage(sequence, job_name="protein_prediction"):
|
| 1938 |
+
"""Enhanced prediction interface with feedback data storage."""
|
| 1939 |
+
global current_prediction_data
|
| 1940 |
+
|
| 1941 |
+
# Call the main prediction function
|
| 1942 |
+
summary, pdb_analysis, pdb_content = predict_interface(sequence, job_name)
|
| 1943 |
+
|
| 1944 |
+
# Store current prediction data for feedback
|
| 1945 |
+
current_prediction_data["sequence"] = sequence
|
| 1946 |
+
current_prediction_data["job_name"] = job_name
|
| 1947 |
+
|
| 1948 |
+
return summary, pdb_analysis, pdb_content, sequence # Return sequence for feedback form
|
| 1949 |
+
|
| 1950 |
+
def submit_user_feedback(sequence, rating, comments, current_prediction_result=None):
|
| 1951 |
+
"""Submit user feedback for continuous learning."""
|
| 1952 |
+
try:
|
| 1953 |
+
if not sequence.strip():
|
| 1954 |
+
return "Please make a prediction first to provide feedback"
|
| 1955 |
+
|
| 1956 |
+
# Add user feedback to learning system
|
| 1957 |
+
aegis_learning.add_user_feedback(
|
| 1958 |
+
sequence=sequence,
|
| 1959 |
+
prediction_result=current_prediction_result or {},
|
| 1960 |
+
accuracy_rating=rating,
|
| 1961 |
+
comments=comments
|
| 1962 |
+
)
|
| 1963 |
+
|
| 1964 |
+
return f"β
Feedback submitted! Rating: {rating:.1f}/1.0 - Thank you for helping AEGIS learn!"
|
| 1965 |
+
|
| 1966 |
+
except Exception as e:
|
| 1967 |
+
return f"β Error submitting feedback: {str(e)}"
|
| 1968 |
+
|
| 1969 |
+
def get_learning_statistics():
|
| 1970 |
+
"""Get current learning statistics for display."""
|
| 1971 |
+
try:
|
| 1972 |
+
stats = aegis_learning.get_learning_stats()
|
| 1973 |
+
|
| 1974 |
+
if "error" in stats:
|
| 1975 |
+
return f"β Error loading stats: {stats['error']}"
|
| 1976 |
+
|
| 1977 |
+
stats_display = f"""
|
| 1978 |
+
## π§ AEGIS Continuous Learning Statistics
|
| 1979 |
+
|
| 1980 |
+
### π **Prediction Activity**
|
| 1981 |
+
- **Total Predictions:** {stats.get('total_predictions', 0):,}
|
| 1982 |
+
- **Successful PDB Validations:** {stats.get('successful_validations', 0):,}
|
| 1983 |
+
- **Current PDB Success Rate:** {stats.get('current_pdb_success_rate', 0):.1%}
|
| 1984 |
+
|
| 1985 |
+
### π **Learning Progress**
|
| 1986 |
+
- **Learning Sessions Completed:** {stats.get('learning_sessions', 0):,}
|
| 1987 |
+
- **Model Updates:** {stats.get('model_updates', 0):,}
|
| 1988 |
+
- **Last Model Update:** {stats.get('last_update', 'Never')}
|
| 1989 |
+
|
| 1990 |
+
### π― **System Status**
|
| 1991 |
+
- **Learning System:** {stats.get('learning_system_status', 'Unknown')}
|
| 1992 |
+
- **Total Feedback Records:** {stats.get('total_feedback_records', 0):,}
|
| 1993 |
+
|
| 1994 |
+
### π **Performance Insights**
|
| 1995 |
+
- The system automatically learns from PDB validation results
|
| 1996 |
+
- High-confidence predictions with PDB matches improve the model
|
| 1997 |
+
- User feedback accelerates learning and fine-tunes accuracy
|
| 1998 |
+
- Learning sessions trigger every 50 predictions or with high-value data
|
| 1999 |
+
|
| 2000 |
+
---
|
| 2001 |
+
*AEGIS learns continuously to provide better predictions over time!*
|
| 2002 |
+
"""
|
| 2003 |
+
|
| 2004 |
+
return stats_display
|
| 2005 |
+
|
| 2006 |
+
except Exception as e:
|
| 2007 |
+
return f"β Error getting learning statistics: {str(e)}"
|
| 2008 |
+
|
| 2009 |
+
# Global variable to store current prediction for feedback
|
| 2010 |
+
current_prediction_data = {"sequence": "", "result": None}
|
| 2011 |
+
|
| 2012 |
def create_gradio_interface():
|
| 2013 |
"""Create the Gradio interface."""
|
| 2014 |
|
|
|
|
| 2140 |
interactive=False
|
| 2141 |
)
|
| 2142 |
|
| 2143 |
+
# User Feedback Section for Continuous Learning
|
| 2144 |
+
gr.HTML("<hr>")
|
| 2145 |
+
gr.HTML("""
|
| 2146 |
+
<div class="info-box">
|
| 2147 |
+
<h3>π§ AEGIS Continuous Learning - User Feedback</h3>
|
| 2148 |
+
<p>Help AEGIS learn and improve by providing feedback on prediction accuracy!</p>
|
| 2149 |
+
</div>
|
| 2150 |
+
""")
|
| 2151 |
+
|
| 2152 |
+
with gr.Row():
|
| 2153 |
+
with gr.Column(scale=1):
|
| 2154 |
+
gr.HTML("<h4>Prediction Feedback</h4>")
|
| 2155 |
+
|
| 2156 |
+
feedback_sequence = gr.Textbox(
|
| 2157 |
+
label="Sequence (auto-filled from last prediction)",
|
| 2158 |
+
placeholder="Sequence will be auto-filled...",
|
| 2159 |
+
interactive=False
|
| 2160 |
+
)
|
| 2161 |
+
|
| 2162 |
+
accuracy_rating = gr.Slider(
|
| 2163 |
+
minimum=0.0,
|
| 2164 |
+
maximum=1.0,
|
| 2165 |
+
value=0.5,
|
| 2166 |
+
step=0.1,
|
| 2167 |
+
label="Accuracy Rating (0.0 = Poor, 1.0 = Excellent)",
|
| 2168 |
+
info="Rate how accurate you think the prediction was"
|
| 2169 |
+
)
|
| 2170 |
+
|
| 2171 |
+
feedback_comments = gr.Textbox(
|
| 2172 |
+
label="Comments (Optional)",
|
| 2173 |
+
placeholder="Any specific observations about the prediction...",
|
| 2174 |
+
lines=3
|
| 2175 |
+
)
|
| 2176 |
+
|
| 2177 |
+
submit_feedback_btn = gr.Button("Submit Feedback", variant="secondary")
|
| 2178 |
+
feedback_status = gr.Textbox(
|
| 2179 |
+
label="Feedback Status",
|
| 2180 |
+
value="No feedback submitted yet",
|
| 2181 |
+
interactive=False
|
| 2182 |
+
)
|
| 2183 |
+
|
| 2184 |
+
with gr.Column(scale=1):
|
| 2185 |
+
gr.HTML("<h4>Learning Statistics</h4>")
|
| 2186 |
+
|
| 2187 |
+
learning_stats_display = gr.Markdown(
|
| 2188 |
+
value="Click 'Refresh Stats' to see current learning statistics",
|
| 2189 |
+
label="AEGIS Learning Stats"
|
| 2190 |
+
)
|
| 2191 |
+
|
| 2192 |
+
refresh_stats_btn = gr.Button("Refresh Learning Stats", variant="secondary")
|
| 2193 |
+
|
| 2194 |
# Information section
|
| 2195 |
gr.HTML("<hr>")
|
| 2196 |
gr.HTML("""
|
| 2197 |
<div class="info-box">
|
| 2198 |
+
<h3>About AEGIS Enhanced System with Continuous Learning</h3>
|
| 2199 |
<ul>
|
| 2200 |
<li><strong>Input Types:</strong> Protein sequences, DNA, RNA, SMILES (auto-detection)</li>
|
| 2201 |
<li><strong>External Datasets:</strong> SandboxAQ/SAIR, ZINC-canonicalized, Essential genes</li>
|
| 2202 |
<li><strong>PDB Validation:</strong> Cross-references sequences against RCSB PDB database</li>
|
| 2203 |
+
<li><strong>Continuous Learning:</strong> Model improves from PDB validation and user feedback</li>
|
| 2204 |
+
<li><strong>Learning Triggers:</strong> Auto-learning every 50 predictions or high-value data</li>
|
| 2205 |
+
<li><strong>Performance Tracking:</strong> Monitors accuracy and success rates over time</li>
|
| 2206 |
<li><strong>Sequence Search:</strong> Identifies similar known protein structures</li>
|
| 2207 |
<li><strong>Validation Status:</strong> KNOWN, HIGHLY_SIMILAR, MODERATELY_SIMILAR, NOVEL</li>
|
| 2208 |
<li><strong>Enhanced Analysis:</strong> Searches external HF datasets for similar sequences</li>
|
|
|
|
| 2211 |
<li><strong>Extended Amino Acids:</strong> Supports U (selenocysteine), O (pyrrolysine), ambiguous codes</li>
|
| 2212 |
<li><strong>Translation:</strong> Automatic DNA/RNA to protein translation (all reading frames)</li>
|
| 2213 |
<li><strong>Drug Discovery:</strong> SMILES analysis with protein-drug interaction prediction</li>
|
| 2214 |
+
<li><strong>Method:</strong> CPU-based ML + External Dataset + PDB + Continuous Learning</li>
|
| 2215 |
+
<li><strong>Performance:</strong> Enhanced accuracy through reference data integration + learning</li>
|
| 2216 |
<li><strong>Libraries:</strong> BioPython, scikit-learn, HuggingFace Hub, RCSB PDB API</li>
|
| 2217 |
</ul>
|
| 2218 |
</div>
|
|
|
|
| 2225 |
)
|
| 2226 |
|
| 2227 |
predict_btn.click(
|
| 2228 |
+
fn=predict_interface_with_feedback_storage,
|
| 2229 |
inputs=[sequence_input, job_name_input],
|
| 2230 |
+
outputs=[prediction_summary, pdb_analysis, pdb_content, feedback_sequence]
|
| 2231 |
+
)
|
| 2232 |
+
|
| 2233 |
+
submit_feedback_btn.click(
|
| 2234 |
+
fn=submit_user_feedback,
|
| 2235 |
+
inputs=[feedback_sequence, accuracy_rating, feedback_comments],
|
| 2236 |
+
outputs=feedback_status
|
| 2237 |
+
)
|
| 2238 |
+
|
| 2239 |
+
refresh_stats_btn.click(
|
| 2240 |
+
fn=get_learning_statistics,
|
| 2241 |
+
outputs=learning_stats_display
|
| 2242 |
)
|
| 2243 |
|
| 2244 |
clear_btn.click(
|
| 2245 |
+
fn=lambda: ("", "protein_prediction", "Results will appear here after prediction...", "", "", "", 0.5, "", "No feedback submitted yet"),
|
| 2246 |
+
outputs=[sequence_input, job_name_input, prediction_summary, pdb_analysis, pdb_content, feedback_sequence, accuracy_rating, feedback_comments, feedback_status]
|
| 2247 |
)
|
| 2248 |
|
| 2249 |
return interface
|