The protein-ligand binding affinity (PLA) prediction goal is to predict whether or not the ligand could bind to a protein sequence. Recently, in PLA prediction, deep learning has received much attention. Two steps are involved in deep learning-based approaches: feature extraction and task prediction step. Many deep learning-based approaches concentrate on introducing new feature extraction networks or integrating auxiliary knowledge like protein-protein interaction networks or gene ontology knowledge. Then, a task prediction network is designed simply using some fully connected layers. This paper aims to integrate retrieved similar hard protein-ligand pairs in PLA prediction (i.e., task prediction step) using a semi-supervised graph convolutional network (GCN). Hard protein-ligand pairs are retrieved for each input query sample based on the manifold smoothness constraint. Then, a graph is learned automatically in which each node is a protein-ligand pair, and each edge represents the similarity between pairs. In other words, an end-to-end framework is proposed that simultaneously retrieves hard similar samples, learns protein-ligand descriptor, learns the graph topology of the input sample with retrieved similar hard samples (learn adjacency matrix), and learns a semi-supervised GCN to predict the binding affinity (as task predictor). The training step adjusts the parameter values, and in the inference step, the learned model is fine-tuned for each input sample. To evaluate the proposed approach, it is applied to the four well-known PDBbind, Davis, KIBA, and BindingDB datasets. The results show that the proposed method significantly performs better than the comparable approaches.

Abstract--Win prediction is crucial to understanding skill modeling, teamwork and matchmaking in esports. In this paper we propose GCN-WP, a semi-supervised win prediction model for esports based on graph convolutional networks. This model learns the structure of an esports league over the course of a season (1 year) and makes predictions on another similar league. This model integrates over 30 features about the match and players and employs graph convolution to classify games based on their neighborhood. Our model achieves state-of-theart prediction accuracy when compared to machine learning or skill rating models for LoL. The framework is generalizable so it can easily be extended to other multiplayer online games. Summoner's Rift - the stage where each game of League of Legends occurs. The first skill based matchmaking algorithm was invented in the 1950s, and eponymous named by, Arpad Elo.