readme: ---
  license: mit
  widget:
   - text: "MERVAVVGVPMDLGANRRGVDMGPSALRYARLLEQLEDLGYTVEDLGDVPVSLARASRRRGRGLAYLEEIRAAALVLKERLAALPEGVFPIVLGGDHSLSMGSVAGAARGRRVGVVWVDAHADFNTPETSPSGNVHGMPLAVLSGLGHPRLTEVFRAVDPKDVVLVGVRSLDPGEKRLLKEAGVRVY"
  ---
  
  ## Label Semantics:
  
  Label 0: Non-crystallizable (Negative)
  
  Label 1: Crystallizable (Positive)
  
  ## Dataset
  
  1. [DeepCrystal Train](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Datasets/train.csv)
  2. [DeepCrystal Test](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Datasets/test.csv)
  3. [BCrystal Test](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/tree/main/Datasets/BCrystal_Balanced_Test_set)
  4. [SP Test](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/tree/main/Datasets/SP_Final_set)
  5. [TR Test](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/tree/main/Datasets/TR_Final_set)
  
  
  ## Model
  
  ### ESMCrystal_t6_8M_v1
  
  ESMCrystal_t6_8M_v1 is a state-of-the-art protein crystallization prediction model finetuned on [esm2_t6_8M_UR50D](https://huggingface.co/facebook/esm2_t6_8M_UR50D), 
  having 6 layers and 8M parameters with the size of [approx. 31.4MB](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/pytorch_model.bin)
  using transfer learning to predict whether an input protein sequence will crystallize or not.
  
  ## Accuracy :
  
  
  |    Dataset       |       Accuracy     |
  |------------------|--------------------|
  | DeepCrystal Test | 0.7913593256059009 |
  | BCrystal test    | 0.7811975377728035 |
  | SP test          | 0.6962025316455697 |
  | TR test          | 0.8191699604743083 |
  
  ## Comparision Table:
  
  |               | Count | Positives | Negatives | TP  | FP  | FN | TN  | Precision  | Recall     | F1         | Accuracy   | ROC    | Mathew's Coefficient | PPV        | NPV        |
  |---------------|-------|-----------|-----------|-----|-----|----|-----|------------|------------|------------|------------|--------|----------------------|------------|------------|
  |               |       |           |           |     |     |    |     |            |            |            |            |        |                      |            |            |
  | Test          | 1898  | 898       | 1000      | 532 | 362 | 34 | 966 | 0.5950783  | 0.93992933 | 0.72876712 | 0.79091869 | 0.9467 | 0.611906376          | 0.5950783  | 0.966      |
  |               |       |           |           |     |     |    |     |            |            |            |            |        |                      |            |            |
  | BCrystal Test | 1787  | 891       | 896       | 531 | 360 | 31 | 865 | 0.5959596  | 0.94483986 | 0.73090158 | 0.78119754 | 0.9396 | 0.604504011          | 0.5959596  | 0.96540179 |
  |               |       |           |           |     |     |    |     |            |            |            |            |        |                      |            |            |
  | SP Test       | 237   | 148       | 89        | 80  | 68  | 4  | 85  | 0.54054054 | 0.95238095 | 0.68965517 | 0.69620253 | 0.9328 | 0.501728679          | 0.54054054 | 0.95505618 |
  |               |       |           |           |     |     |    |     |            |            |            |            |        |                      |            |            |
  | TR Test       | 1012  | 374       | 638       | 207 | 167 | 16 | 622 | 0.55347594 | 0.92825112 | 0.69346734 | 0.81916996 | 0.9562 | 0.615341231          | 0.55347594 | 0.97492163 |
  |               |       |           |           |     |     |    |     |            |            |            |            |        |                      |            |            |
  
  ## Graphs
  
  ### ROC-AUC Curve
  
  * DeepCrystal Test
  ![Test ROC-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/ROC-final-test.png?raw=true)
  
  * BCrystal Test
  ![BCrystal Test ROC-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/ROC-final-BCtest.png?raw=true)
  
  * SP Test
  ![SP Test ROC-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/ROC-final-SPtest.png?raw=true)
  
  * TR Test
  ![TR Test ROC-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/ROC-final-TRtest.png?raw=true)
  
  ### PR-AUC Curve
  
  * DeepCrystal Test
  ![Test PR-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/PR-final-test.png?raw=true)
  
  * BCrystal Test
  ![BCrystal Test PR-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/PR-final-BCtest.png?raw=true)
  
  * SP Test
  ![SP Test PR-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/PR-final-SPtest.png?raw=true)
  
  * TR Test
  ![TR Test PR-AUC Curve](https://huggingface.co/jaykmr/ESMCrystal_t6_8M_v1/blob/main/Graphs/PR-final-TRtest.png?raw=true)
  
  
  
  ## Final scores :
  
  
   * on DeepCrystal test:
  
  |                    | precision | recall | f1-score | support |
  |--------------------|-----------|--------|----------|---------|
  | non-crystallizable | 0.73      | 0.97   | 0.83     | 1000    |
  | crystalliz