Knowledge graphs (KGs) have proven to be effective to improve recommendation. Existing methods mainly rely on hand-engineered features from KGs (e.g., meta paths), which requires domain knowledge. This paper presents RKGE, a KG embedding approach that automatically learns semantic representations of both entities and paths between entities for characterizing user preferences towards items. Specifically, RKGE employs a novel recurrent network architecture that contains a batch of recurrent networks to model the semantics of paths linking a same entity pair, which are seamlessly fused into recommendation. It further employs a pooling operator to discriminate the saliency of different paths in characterizing user preferences towards items. Extensive validation on real-world datasets shows the superiority of RKGE against state-of-the-art methods. Furthermore, we show that RKGE provides meaningful explanations for recommendation results.

Although hash function learning algorithms have achieved great success in recent years, most existing hash models are off-line, which are not suitable for processing sequential or online data. To address this problem, this paper proposes an online hash model to accommodate data coming in stream for online learning. Specifically, a new loss function is proposed to measure the similarity loss between a pair of data samples in hamming space. Then, a structured hash model is derived and optimized in a passive-aggressive way. Theoretical analysis on the upper bound of the cumulative loss for the proposed online hash model is provided. Furthermore, we extend our online hashing (OH) from a single model to a multimodel OH that trains multiple models so as to retain diverse OH models in order to avoid biased update. The competitive efficiency and effectiveness of the proposed online hash models are verified through extensive experiments on several large-scale data sets as compared with related hashing methods.

AI-aided drug discovery (AIDD) is gaining increasing popularity due to its promise of making the search for new pharmaceuticals quicker, cheaper and more efficient. In spite of its extensive use in many fields, such as ADMET prediction, virtual screening, protein folding and generative chemistry, little has been explored in terms of the out-ofdistribution (OOD) learning problem with noise, which is inevitable in real world AIDD applications.In this work, we present DrugOOD 1 , a systematic OOD dataset curator and benchmark for AI-aided drug discovery, which comes with an open-source Python package that fully automates the data curation and OOD benchmarking processes. We focus on one of the most crucial problems in AIDD: drug target binding affinity prediction, which involves both macromolecule (protein target) and small-molecule (drug compound). In contrast to only providing fixed datasets, DrugOOD offers automated dataset curator with user-friendly customization scripts, rich domain annotations aligned with biochemistry knowledge, realistic noise annotations and rigorous benchmarking of state-of-the-art OOD algorithms. Since the molecular data is often modeled as irregular graphs using graph neural network (GNN) backbones, DrugOOD also serves as a valuable testbed for graph OOD learning problems. Extensive empirical studies have shown a significant performance gap between in-distribution and out-of-distribution experiments, which highlights the need to develop better schemes that can allow for OOD generalization under noise for AIDD.

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Transferability estimation has been an essential tool in selecting a pre-trained model and the layers of it to transfer, so as to maximize the performance on a target task and prevent negative transfer. Existing estimation algorithms either require intensive training on target tasks or have difficulties in evaluating the transferability between layers. We propose a simple, efficient, and effective transferability measure named TransRate. With single pass through the target data, TransRate measures the transferability as the mutual information between the features of target examples extracted by a pre-trained model and labels of them. We overcome the challenge of efficient mutual information estimation by resorting to coding rate that serves as an effective alternative to entropy. TransRate is theoretically analyzed to be closely related to the performance after transfer learning. Despite its extraordinary simplicity in 10 lines of codes, TransRate performs remarkably well in extensive evaluations on 22 pre-trained models and 16 downstream tasks.