Update app.py
Browse files
app.py
CHANGED
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@@ -10,6 +10,28 @@ from Bio import SeqIO
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import torch
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from sklearn.preprocessing import OneHotEncoder
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import plotly.graph_objects as go
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class RPContactPredictor:
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@@ -76,6 +98,7 @@ class RPContactPredictor:
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return sequences
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def predict_contact(self, rna_seq, protein_seq):
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"""Predict RNA-protein contact matrix"""
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# Encode sequences
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rna_oh = self.one_hot_encode(rna_seq, alpha='ACGU')
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@@ -125,7 +148,7 @@ def create_heatmap(contact_matrix, rna_labels, protein_labels, rna_name, protein
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},
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xaxis_title=f"Residues ({protein_name}, {len(protein_labels)} AA)",
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yaxis_title=f"Nucleotides ({rna_name}, {len(rna_labels)} nt)",
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width=max(ratio*300,600),
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height=300,
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font=dict(size=12)
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)
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@@ -168,7 +191,7 @@ def create_download_files(contact_matrix, rna_labels, protein_labels, rna_name,
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def process_prediction(fasta_file, rna_sequence, protein_sequence, input_method):
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"""Process prediction request and return initial results"""
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if not fasta_file and not (rna_sequence and protein_sequence):
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return "❌ Please upload a FASTA file or enter RNA and protein sequences",None, None, None, None, None, None
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try:
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# Process input
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@@ -187,9 +210,9 @@ def process_prediction(fasta_file, rna_sequence, protein_sequence, input_method)
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# Validate sequences
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if len(set(rna_seq) - set('ACGU')) > 0:
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return f"❌ RNA sequence contains invalid characters: {set(rna_seq) - set('ACGU')}",None, None, None, None, None, None
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if len(set(protein_seq) - set('GAVLIFWYDNEKQMSTCPHR')) > 0:
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return f"❌ Protein sequence contains invalid characters: {set(protein_seq) - set('GAVLIFWYDNEKQMSTCPHR')}",None, None, None, None, None, None
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# Run contact prediction
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contact_matrix = predictor.predict_contact(rna_seq, protein_seq)
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@@ -245,6 +268,7 @@ def process_prediction(fasta_file, rna_sequence, protein_sequence, input_method)
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except Exception as e:
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return f"❌ Prediction failed: {str(e)}", None, None, None, None, None, None
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def update_results_with_threshold(Threshold, result_state):
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"""Update heatmap and contact table based on Threshold threshold"""
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if result_state is None:
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@@ -270,7 +294,6 @@ def update_results_with_threshold(Threshold, result_state):
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# Create contact pairs info
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contact_info = f"📊 Found {len(contact_pairs)} contacts (Probability ≥ {Threshold:.3f})"
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-
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return heatmap, contact_pairs, contact_info
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@@ -300,6 +323,8 @@ def load_example_data(fasta_input, rna_input, protein_input):
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return gr.update(value="Upload FASTA File")
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else:
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return gr.update(value="Enter Sequences Directly")
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def create_interface():
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"""Create Gradio interface with threshold control"""
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custom_css = """
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@@ -328,17 +353,17 @@ def create_interface():
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border: 1px solid #ddd;
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border-radius: 4px;
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}
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-
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.scrollable-plot > div {
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min-width: max-content; /* 保持原始宽度 */
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}
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"""
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with gr.Blocks(title="RNA-Protein Contact Prediction Tool",
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theme=gr.themes.Soft(primary_hue="blue", secondary_hue="teal"),css=None) as app:
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gr.Markdown("""
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<center>
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-
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# 🧬 RPcontact: RNA-Protein Contact Prediction
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**Direct Nucleotide–Residue Contact Prediction from Primary Sequences** [Paper](https://www.biorxiv.org/content/10.1101/2025.06.02.657171v1.full)| [Code](https://github.com/JulseJiang/RPcontact) | [Demo](https://huggingface.co/spaces/julse/RPcontact)
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</center>
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@@ -347,7 +372,7 @@ def create_interface():
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>This tool leveraging **ERNIE-RNA** for RNA and **ESM-2** for protein modeling, the method provides high-resolution insights into RNA-protein interactions at the atomic level.
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<br>Current Demo (auROC 0.779 on VL-49) is optimized for limited CPU environments using efficient one-hot encoding<br>
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Advanced Model (auROC 0.845 on VL-49), the embedding-based approach will be released upon paper publication ([contact us](mailto:jiangjh2023@shanghaitech.edu.cn) for early access)
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-
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""")
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with gr.Tab("🔬 Contact Prediction"):
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with gr.Row():
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@@ -364,7 +389,7 @@ def create_interface():
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label="FASTA File",
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file_types=['.fasta', '.fa', '.txt'],
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type='binary',
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visible
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)
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rna_input = gr.Textbox(
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@@ -390,19 +415,15 @@ def create_interface():
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outputs=[input_method],
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label="📋 Example Data (click to load)",
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run_on_click=True,
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fn
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)
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# Submit button at the bottom of input column
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predict_btn = gr.Button("🚀 Run Prediction", variant="primary", size="lg")
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# Status output
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status_output = gr.Textbox(label="Prediction Status", lines=5)
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with gr.Column(scale=2):
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# Results section - initially hidden
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gr.Markdown("""
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@@ -524,7 +545,7 @@ def create_interface():
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## ⚡ Performance Guidelines
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- **Processing Time**: Scales quadratically with sequence length
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-
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### Quality Considerations
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- Higher probabilities indicate more confident predictions
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- Consider biological context when interpreting results
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@@ -578,13 +599,13 @@ def create_interface():
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- Cross-validated on diverse RNA-protein complex datasets
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- Performance metrics available in the original publication
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- Benchmarked against existing prediction methods
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-
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### 📊 Difference between current demo and final model
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| Model Type | Checkpoint File | auROC (VL-49) | LLM embeddings |
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|---------------------|---------------------------|---------------|-------------------|
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| OH + RP_Emb (final) | `model_roc_0_38=0.845.pt` | 0.845 | ✓ |
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| OH (demo) | `model_roc_0_56=0.779.pt` | 0.779 | ✗ |
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-
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## 📚 Citation & Contact
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If you use this tool in your research, please cite:
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@@ -593,7 +614,7 @@ def create_interface():
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### Contact Information
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For technical issues, feature requests, or collaboration inquiries, please contact the development team.
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-
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- **Primary Contact**: Jiuhong Jiang
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- **Email**: jiangjh2023@shanghaitech.edu.cn
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- **Institution**: ShanghaiTech University, Shanghai, China
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import torch
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from sklearn.preprocessing import OneHotEncoder
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import plotly.graph_objects as go
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import requests
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import time
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last_ping_time = 0
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def smart_wake_up():
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global last_ping_time
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current_time = time.time()
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# 每 40 分钟(2400秒)触发一次,Space 默认通常是 48 小时或更短时间休眠
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if current_time - last_ping_time > 2400:
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wake_up_space_b()
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last_ping_time = current_time
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def wake_up_space_b():
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try:
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# 替换为 Space B 的直接访问链接
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url = "https://huggingface.co/spaces/julse/maotao"
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# 使用 head 请求或 get 请求,超时时间设短一点以免影响 A 的速度
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requests.get(url, timeout=5)
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print("Successfully pinged Space B")
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except Exception as e:
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print(f"Failed to wake up Space B: {e}")
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class RPContactPredictor:
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return sequences
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def predict_contact(self, rna_seq, protein_seq):
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smart_wake_up()
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"""Predict RNA-protein contact matrix"""
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# Encode sequences
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rna_oh = self.one_hot_encode(rna_seq, alpha='ACGU')
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},
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xaxis_title=f"Residues ({protein_name}, {len(protein_labels)} AA)",
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yaxis_title=f"Nucleotides ({rna_name}, {len(rna_labels)} nt)",
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width=max(ratio * 300, 600),
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height=300,
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font=dict(size=12)
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)
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def process_prediction(fasta_file, rna_sequence, protein_sequence, input_method):
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"""Process prediction request and return initial results"""
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if not fasta_file and not (rna_sequence and protein_sequence):
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return "❌ Please upload a FASTA file or enter RNA and protein sequences", None, None, None, None, None, None
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try:
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# Process input
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# Validate sequences
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if len(set(rna_seq) - set('ACGU')) > 0:
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return f"❌ RNA sequence contains invalid characters: {set(rna_seq) - set('ACGU')}", None, None, None, None, None, None
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if len(set(protein_seq) - set('GAVLIFWYDNEKQMSTCPHR')) > 0:
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return f"❌ Protein sequence contains invalid characters: {set(protein_seq) - set('GAVLIFWYDNEKQMSTCPHR')}", None, None, None, None, None, None
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# Run contact prediction
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contact_matrix = predictor.predict_contact(rna_seq, protein_seq)
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except Exception as e:
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return f"❌ Prediction failed: {str(e)}", None, None, None, None, None, None
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+
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def update_results_with_threshold(Threshold, result_state):
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"""Update heatmap and contact table based on Threshold threshold"""
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if result_state is None:
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# Create contact pairs info
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contact_info = f"📊 Found {len(contact_pairs)} contacts (Probability ≥ {Threshold:.3f})"
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return heatmap, contact_pairs, contact_info
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return gr.update(value="Upload FASTA File")
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else:
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return gr.update(value="Enter Sequences Directly")
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def create_interface():
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"""Create Gradio interface with threshold control"""
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custom_css = """
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border: 1px solid #ddd;
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border-radius: 4px;
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}
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+
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.scrollable-plot > div {
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min-width: max-content; /* 保持原始宽度 */
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}
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"""
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with gr.Blocks(title="RNA-Protein Contact Prediction Tool",
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theme=gr.themes.Soft(primary_hue="blue", secondary_hue="teal"), css=None) as app:
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gr.Markdown("""
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<center>
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# 🧬 RPcontact: RNA-Protein Contact Prediction
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**Direct Nucleotide–Residue Contact Prediction from Primary Sequences** [Paper](https://www.biorxiv.org/content/10.1101/2025.06.02.657171v1.full)| [Code](https://github.com/JulseJiang/RPcontact) | [Demo](https://huggingface.co/spaces/julse/RPcontact)
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</center>
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>This tool leveraging **ERNIE-RNA** for RNA and **ESM-2** for protein modeling, the method provides high-resolution insights into RNA-protein interactions at the atomic level.
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<br>Current Demo (auROC 0.779 on VL-49) is optimized for limited CPU environments using efficient one-hot encoding<br>
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Advanced Model (auROC 0.845 on VL-49), the embedding-based approach will be released upon paper publication ([contact us](mailto:jiangjh2023@shanghaitech.edu.cn) for early access)
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""")
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with gr.Tab("🔬 Contact Prediction"):
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with gr.Row():
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label="FASTA File",
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file_types=['.fasta', '.fa', '.txt'],
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type='binary',
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visible=False
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)
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rna_input = gr.Textbox(
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outputs=[input_method],
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label="📋 Example Data (click to load)",
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run_on_click=True,
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fn=load_example_data
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)
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# Submit button at the bottom of input column
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predict_btn = gr.Button("🚀 Run Prediction", variant="primary", size="lg")
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# Status output
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status_output = gr.Textbox(label="Prediction Status", lines=5)
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with gr.Column(scale=2):
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# Results section - initially hidden
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gr.Markdown("""
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## ⚡ Performance Guidelines
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- **Processing Time**: Scales quadratically with sequence length
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### Quality Considerations
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- Higher probabilities indicate more confident predictions
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- Consider biological context when interpreting results
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- Cross-validated on diverse RNA-protein complex datasets
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- Performance metrics available in the original publication
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- Benchmarked against existing prediction methods
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+
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### 📊 Difference between current demo and final model
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| Model Type | Checkpoint File | auROC (VL-49) | LLM embeddings |
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|---------------------|---------------------------|---------------|-------------------|
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| OH + RP_Emb (final) | `model_roc_0_38=0.845.pt` | 0.845 | ✓ |
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| OH (demo) | `model_roc_0_56=0.779.pt` | 0.779 | ✗ |
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+
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## 📚 Citation & Contact
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If you use this tool in your research, please cite:
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### Contact Information
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For technical issues, feature requests, or collaboration inquiries, please contact the development team.
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+
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- **Primary Contact**: Jiuhong Jiang
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- **Email**: jiangjh2023@shanghaitech.edu.cn
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- **Institution**: ShanghaiTech University, Shanghai, China
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