MuCoS: Efficient Drug-Target Prediction through Multi-Context-Aware Sampling

Drug-target interactions are critical for understanding biological processes and advancing drug discovery. However, traditional methods such as ComplEx-SE, TransE, and DistMult struggle with unseen relationships and negative triplets, which limits their effectiveness in drug-target prediction. To address these challenges, we propose Multi-Context-Aware Sampling (MuCoS), an efficient and positively accurate method for drug-target prediction. MuCoS reduces computational complexity by prioritizing neighbors of higher density to capture informative structural patterns. These optimized neighborhood representations are integrated with BERT, enabling contextualized embeddings for accurate prediction of missing relationships or tail entities. MuCoS avoids the need for negative triplet sampling, reducing computation while improving performance over unseen entities and relations. Experiments on the KEGG50k biomedical dataset show that MuCoS improved over existing models by 13\% on MRR, 7\% on Hits@1, 4\% on Hits@3, and 18\% on Hits@10 for the general relationship, and by 6\% on MRR, 1\% on Hits@1, 3\% on Hits@3, and 12\% on Hits@10 for prediction of drug-target relationship.

A Contextualized BERT model for Knowledge Graph Completion

Knowledge graphs (KGs) are valuable for representing structured, interconnected information across domains, enabling tasks like semantic search, recommendation systems and inference. A pertinent challenge with KGs, however, is that many entities (i.e., heads, tails) or relationships are unknown. Knowledge Graph Completion (KGC) addresses this by predicting these missing nodes or links, enhancing the graph's informational depth and utility. Traditional methods like TransE and ComplEx predict tail entities but struggle with unseen entities. Textual-based models leverage additional semantics but come with high computational costs, semantic inconsistencies, and data imbalance issues. Recent LLM-based models show improvement but overlook contextual information and rely heavily on entity descriptions. In this study, we introduce a contextualized BERT model for KGC that overcomes these limitations by utilizing the contextual information from neighbouring entities and relationships to predict tail entities. Our model eliminates the need for entity descriptions and negative triplet sampling, reducing computational demands while improving performance. Our model outperforms state-of-the-art methods on standard datasets, improving Hit@1 by 5.3% and 4.88% on FB15k-237 and WN18RR respectively, setting a new benchmark in KGC.

Causal Learning by a Robot with Semantic-Episodic Memory in an Aesop's Fable Experiment

Corvids, apes, and children solve The Crow and The Pitcher task (from Aesop's Fables) indicating a causal understanding of the task. By cumulatively interacting with different objects, how can cognitive agents abstract the underlying cause-effect relations to predict affordances of novel objects? We address this question by re-enacting the Aesop's Fable task on a robot and present a) a brain-guided neural model of semantic-episodic memory; with b) four task-agnostic learning rules that compare expectations from recalled past episodes with the current scenario to progressively extract the hidden causal relations. The ensuing robot behaviours illustrate causal learning; and predictions for novel objects converge to Archimedes' principle, independent of both the objects explored during learning and the order of their cumulative exploration.