Update README.md

README.md

@@ -32,3 +32,35 @@ configs:
   - split: test
     path: data/test-*
 ---
+
+# Mutation Stability Prediction
+
+## Overview
+
+The Mutation Stability Prediction (MSP) task involves classifying whether
+mutations in the SKEMPI 2.0 database (J. Jankauskaite, B. Jiménez-García et al., 2019) are stabilizing or not using the provided protein structures.
+
+Each mutation in the MSP task includes a PDB file with the residue of interest transformed to the specified mutant amino acid as well as the native PDB file.
+
+A total of 4148 mutant structures accompanied by their 316 WT structures are provided.
+
+Non-point mutations or mutants that caused non-binding of the complex were screened out from SKEMPI.
+Additionally, mutations involving a disulfide bond and mutants from the PDBs 1KBH or 1JCK were ignored due to processing difficulties. 
+A label of 1 was assigned to a mutant if the Kd of the mutant protein was less than that of the wild-type protein, indicating better binding, and 0 otherwise. 
+If a mutant had multiple conflicting stability results in the original data, the first result seen when processing the SKEMPI dataset was used. 
+
+## Datasets
+
+- splits:
+   - split-by-year: 
+
+
+## Format
+
+Each item in the dataset contains the following keys:
+
+['input_ids'] The set of atomic numbers for both the mutated and original atoms concatenated together.
+['coords'] The 3D coordinates for both the mutated and original atoms concatenated together.
+['label'] 1 for better binding, 0 for worse or equal. 
+['token_type_ids'] A mask that corresponds to which `inputs_ids`/`coords` belong to the mutated or original atoms (0 for mutated , 1 for original)
+