Efficient Device Scheduling with Multi-Job Federated Learning

Recent years have witnessed a large amount of decentralized data in multiple (edge) devices of end-users, while the aggregation of the decentralized data remains difficult for machine learning jobs due to laws or regulations. Federated Learning (FL) emerges as an effective approach to handling decentralized data without sharing the sensitive raw data, while collaboratively training global machine learning models. The servers in FL need to select (and schedule) devices during the training process. However, the scheduling of devices for multiple jobs with FL remains a critical and open problem. In this paper, we propose a novel multi-job FL framework to enable the parallel training process of multiple jobs. The framework consists of a system model and two scheduling methods. In the system model, we propose a parallel training process of multiple jobs, and construct a cost model based on the training time and the data fairness of various devices during the training process of diverse jobs. We propose a reinforcement learning-based method and a Bayesian optimization-based method to schedule devices for multiple jobs while minimizing the cost. We conduct extensive experimentation with multiple jobs and datasets. The experimental results show that our proposed approaches significantly outperform baseline approaches in terms of training time (up to 8.67 times faster) and accuracy (up to 44.6% higher).

Adversarial Neural Trip Recommendation

Trip recommender system, which targets at recommending a trip consisting of several ordered Points of Interest (POIs), has long been treated as an important application for many location-based services. Currently, most prior arts generate trips following pre-defined objectives based on constraint programming, which may fail to reflect the complex latent patterns hidden in the human mobility data. And most of these methods are usually difficult to respond in real time when the number of POIs is large. To that end, we propose an Adversarial Neural Trip Recommendation (ANT) framework to tackle the above challenges. First of all, we devise a novel attention-based encoder-decoder trip generator that can learn the correlations among POIs and generate well-designed trips under given constraints. Another novelty of ANT relies on an adversarial learning strategy integrating with reinforcement learning to guide the trip generator to produce high-quality trips. For this purpose, we introduce a discriminator, which distinguishes the generated trips from real-life trips taken by users, to provide reward signals to optimize the generator. Moreover, we devise a novel pre-train schema based on learning from demonstration, which speeds up the convergence to achieve a sufficient-and-efficient training process. Extensive experiments on four real-world datasets validate the effectiveness and efficiency of our proposed ANT framework, which demonstrates that ANT could remarkably outperform the state-of-the-art baselines with short response time.

GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecule property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across 2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.

Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity

Drug discovery often relies on the successful prediction of protein-ligand binding affinity. Recent advances have shown great promise in applying graph neural networks (GNNs) for better affinity prediction by learning the representations of protein-ligand complexes. However, existing solutions usually treat protein-ligand complexes as topological graph data, thus the biomolecular structural information is not fully utilized. The essential long-range interactions among atoms are also neglected in GNN models. To this end, we propose a structure-aware interactive graph neural network (SIGN) which consists of two components: polar-inspired graph attention layers (PGAL) and pairwise interactive pooling (PiPool). Specifically, PGAL iteratively performs the node-edge aggregation process to update embeddings of nodes and edges while preserving the distance and angle information among atoms. Then, PiPool is adopted to gather interactive edges with a subsequent reconstruction loss to reflect the global interactions. Exhaustive experimental study on two benchmarks verifies the superiority of SIGN.

ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great promise in applying GNNs for molecular representation learning. Moreover, a few recent studies have also demonstrated successful applications of self-supervised learning methods to pre-train the GNNs to overcome the problem of insufficient labeled molecules. However, existing GNNs and pre-training strategies usually treat molecules as topological graph data without fully utilizing the molecular geometry information. Whereas, the three-dimensional (3D) spatial structure of a molecule, a.k.a molecular geometry, is one of the most critical factors for determining molecular physical, chemical, and biological properties. To this end, we propose a novel Geometry Enhanced Molecular representation learning method (GEM) for Chemical Representation Learning (ChemRL). At first, we design a geometry-based GNN architecture that simultaneously models atoms, bonds, and bond angles in a molecule. To be specific, we devised double graphs for a molecule: The first one encodes the atom-bond relations; The second one encodes bond-angle relations. Moreover, on top of the devised GNN architecture, we propose several novel geometry-level self-supervised learning strategies to learn spatial knowledge by utilizing the local and global molecular 3D structures. We compare ChemRL-GEM with various state-of-the-art (SOTA) baselines on different molecular benchmarks and exhibit that ChemRL-GEM can significantly outperform all baselines in both regression and classification tasks. For example, the experimental results show an overall improvement of 8.8% on average compared to SOTA baselines on the regression tasks, demonstrating the superiority of the proposed method.

C-Watcher: A Framework for Early Detection of High-Risk Neighborhoods Ahead of COVID-19 Outbreak

The novel coronavirus disease (COVID-19) has crushed daily routines and is still rampaging through the world. Existing solution for nonpharmaceutical interventions usually needs to timely and precisely select a subset of residential urban areas for containment or even quarantine, where the spatial distribution of confirmed cases has been considered as a key criterion for the subset selection. While such containment measure has successfully stopped or slowed down the spread of COVID-19 in some countries, it is criticized for being inefficient or ineffective, as the statistics of confirmed cases are usually time-delayed and coarse-grained. To tackle the issues, we propose C-Watcher, a novel data-driven framework that aims at screening every neighborhood in a target city and predicting infection risks, prior to the spread of COVID-19 from epicenters to the city. In terms of design, C-Watcher collects large-scale long-term human mobility data from Baidu Maps, then characterizes every residential neighborhood in the city using a set of features based on urban mobility patterns. Furthermore, to transfer the firsthand knowledge (witted in epicenters) to the target city before local outbreaks, we adopt a novel adversarial encoder framework to learn "city-invariant" representations from the mobility-related features for precise early detection of high-risk neighborhoods, even before any confirmed cases known, in the target city. We carried out extensive experiments on C-Watcher using the real-data records in the early stage of COVID-19 outbreaks, where the results demonstrate the efficiency and effectiveness of C-Watcher for early detection of high-risk neighborhoods from a large number of cities.

Spatial Object Recommendation with Hints: When Spatial Granularity Matters

Existing spatial object recommendation algorithms generally treat objects identically when ranking them. However, spatial objects often cover different levels of spatial granularity and thereby are heterogeneous. For example, one user may prefer to be recommended a region (say Manhattan), while another user might prefer a venue (say a restaurant). Even for the same user, preferences can change at different stages of data exploration. In this paper, we study how to support top-k spatial object recommendations at varying levels of spatial granularity, enabling spatial objects at varying granularity, such as a city, suburb, or building, as a Point of Interest (POI). To solve this problem, we propose the use of a POI tree, which captures spatial containment relationships between POIs. We design a novel multi-task learning model called MPR (short for Multi-level POI Recommendation), where each task aims to return the top-k POIs at a certain spatial granularity level. Each task consists of two subtasks: (i) attribute-based representation learning; (ii) interaction-based representation learning. The first subtask learns the feature representations for both users and POIs, capturing attributes directly from their profiles. The second subtask incorporates user-POI interactions into the model. Additionally, MPR can provide insights into why certain recommendations are being made to a user based on three types of hints: user-aspect, POI-aspect, and interaction-aspect. We empirically validate our approach using two real-life datasets, and show promising performance improvements over several state-of-the-art methods.

Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction

Accurately predicting the binding affinity between drugs and proteins is an essential step for computational drug discovery. Since graph neural networks (GNNs) have demonstrated remarkable success in various graph-related tasks, GNNs have been considered as a promising tool to improve the binding affinity prediction in recent years. However, most of the existing GNN architectures can only encode the topological graph structure of drugs and proteins without considering the relative spatial information among their atoms. Whereas, different from other graph datasets such as social networks and commonsense knowledge graphs, the relative spatial position and chemical bonds among atoms have significant impacts on the binding affinity. To this end, in this paper, we propose a diStance-aware Molecule graph Attention Network (S-MAN) tailored to drug-target binding affinity prediction. As a dedicated solution, we first propose a position encoding mechanism to integrate the topological structure and spatial position information into the constructed pocket-ligand graph. Moreover, we propose a novel edge-node hierarchical attentive aggregation structure which has edge-level aggregation and node-level aggregation. The hierarchical attentive aggregation can capture spatial dependencies among atoms, as well as fuse the position-enhanced information with the capability of discriminating multiple spatial relations among atoms. Finally, we conduct extensive experiments on two standard datasets to demonstrate the effectiveness of S-MAN.

Intelligent Exploration for User Interface Modules of Mobile App with Collective Learning

A mobile app interface usually consists of a set of user interface modules. How to properly design these user interface modules is vital to achieving user satisfaction for a mobile app. However, there are few methods to determine design variables for user interface modules except for relying on the judgment of designers. Usually, a laborious post-processing step is necessary to verify the key change of each design variable. Therefore, there is a only very limited amount of design solutions that can be tested. It is timeconsuming and almost impossible to figure out the best design solutions as there are many modules. To this end, we introduce FEELER, a framework to fast and intelligently explore design solutions of user interface modules with a collective machine learning approach. FEELER can help designers quantitatively measure the preference score of different design solutions, aiming to facilitate the designers to conveniently and quickly adjust user interface module. We conducted extensive experimental evaluations on two real-life datasets to demonstrate its applicability in real-life cases of user interface module design in the Baidu App, which is one of the most popular mobile apps in China.

Defending Water Treatment Networks: Exploiting Spatio-temporal Effects for Cyber Attack Detection

While Water Treatment Networks (WTNs) are critical infrastructures for local communities and public health, WTNs are vulnerable to cyber attacks. Effective detection of attacks can defend WTNs against discharging contaminated water, denying access, destroying equipment, and causing public fear. While there are extensive studies in WTNs attack detection, they only exploit the data characteristics partially to detect cyber attacks. After preliminary exploring the sensing data of WTNs, we find that integrating spatio-temporal knowledge, representation learning, and detection algorithms can improve attack detection accuracy. To this end, we propose a structured anomaly detection framework to defend WTNs by modeling the spatio-temporal characteristics of cyber attacks in WTNs. In particular, we propose a spatio-temporal representation framework specially tailored to cyber attacks after separating the sensing data of WTNs into a sequence of time segments. This framework has two key components. The first component is a temporal embedding module to preserve temporal patterns within a time segment by projecting the time segment of a sensor into a temporal embedding vector. We then construct Spatio-Temporal Graphs (STGs), where a node is a sensor and an attribute is the temporal embedding vector of the sensor, to describe the state of the WTNs. The second component is a spatial embedding module, which learns the final fused embedding of the WTNs from STGs. In addition, we devise an improved one class-SVM model that utilizes a new designed pairwise kernel to detect cyber attacks. The devised pairwise kernel augments the distance between normal and attack patterns in the fused embedding space. Finally, we conducted extensive experimental evaluations with real-world data to demonstrate the effectiveness of our framework.