SAMSGL: Series-Aligned Multi-Scale Graph Learning for Spatio-Temporal Forecasting

Spatio-temporal forecasting in various domains, like traffic prediction and weather forecasting, is a challenging endeavor, primarily due to the difficulties in modeling propagation dynamics and capturing high-dimensional interactions among nodes. Despite the significant strides made by graph-based networks in spatio-temporal forecasting, there remain two pivotal factors closely related to forecasting performance that need further consideration: time delays in propagation dynamics and multi-scale high-dimensional interactions. In this work, we present a Series-Aligned Multi-Scale Graph Learning (SAMSGL) framework, aiming to enhance forecasting performance. In order to handle time delays in spatial interactions, we propose a series-aligned graph convolution layer to facilitate the aggregation of non-delayed graph signals, thereby mitigating the influence of time delays for the improvement in accuracy. To understand global and local spatio-temporal interactions, we develop a spatio-temporal architecture via multi-scale graph learning, which encompasses two essential components: multi-scale graph structure learning and graph-fully connected (Graph-FC) blocks. The multi-scale graph structure learning includes a global graph structure to learn both delayed and non-delayed node embeddings, as well as a local one to learn node variations influenced by neighboring factors. The Graph-FC blocks synergistically fuse spatial and temporal information to boost prediction accuracy. To evaluate the performance of SAMSGL, we conduct experiments on meteorological and traffic forecasting datasets, which demonstrate its effectiveness and superiority.

Interpretable Deep Reinforcement Learning for Optimizing Heterogeneous Energy Storage Systems

Energy storage systems (ESS) are pivotal component in the energy market, serving as both energy suppliers and consumers. ESS operators can reap benefits from energy arbitrage by optimizing operations of storage equipment. To further enhance ESS flexibility within the energy market and improve renewable energy utilization, a heterogeneous photovoltaic-ESS (PV-ESS) is proposed, which leverages the unique characteristics of battery energy storage (BES) and hydrogen energy storage (HES). For scheduling tasks of the heterogeneous PV-ESS, cost description plays a crucial role in guiding operator's strategies to maximize benefits. We develop a comprehensive cost function that takes into account degradation, capital, and operation/maintenance costs to reflect real-world scenarios. Moreover, while numerous methods excel in optimizing ESS energy arbitrage, they often rely on black-box models with opaque decision-making processes, limiting practical applicability. To overcome this limitation and enable transparent scheduling strategies, a prototype-based policy network with inherent interpretability is introduced. This network employs human-designed prototypes to guide decision-making by comparing similarities between prototypical situations and encountered situations, which allows for naturally explained scheduling strategies. Comparative results across four distinct cases underscore the effectiveness and practicality of our proposed pre-hoc interpretable optimization method when contrasted with black-box models.

Hybrid Control Policy for Artificial Pancreas via Ensemble Deep Reinforcement Learning

Objective: The artificial pancreas (AP) has shown promising potential in achieving closed-loop glucose control for individuals with type 1 diabetes mellitus (T1DM). However, designing an effective control policy for the AP remains challenging due to the complex physiological processes, delayed insulin response, and inaccurate glucose measurements. While model predictive control (MPC) offers safety and stability through the dynamic model and safety constraints, it lacks individualization and is adversely affected by unannounced meals. Conversely, deep reinforcement learning (DRL) provides personalized and adaptive strategies but faces challenges with distribution shifts and substantial data requirements. Methods: We propose a hybrid control policy for the artificial pancreas (HyCPAP) to address the above challenges. HyCPAP combines an MPC policy with an ensemble DRL policy, leveraging the strengths of both policies while compensating for their respective limitations. To facilitate faster deployment of AP systems in real-world settings, we further incorporate meta-learning techniques into HyCPAP, leveraging previous experience and patient-shared knowledge to enable fast adaptation to new patients with limited available data. Results: We conduct extensive experiments using the FDA-accepted UVA/Padova T1DM simulator across three scenarios. Our approaches achieve the highest percentage of time spent in the desired euglycemic range and the lowest occurrences of hypoglycemia. Conclusion: The results clearly demonstrate the superiority of our methods for closed-loop glucose management in individuals with T1DM. Significance: The study presents novel control policies for AP systems, affirming the great potential of proposed methods for efficient closed-loop glucose control.

Molecular Joint Representation Learning via Multi-modal Information

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By digitally encoding them, different chemical information can be learned through corresponding network structures. Molecular graphs and Simplified Molecular Input Line Entry System (SMILES) are popular means for molecular representation learning in current. Previous works have done attempts by combining both of them to solve the problem of specific information loss in single-modal representation on various tasks. To further fusing such multi-modal imformation, the correspondence between learned chemical feature from different representation should be considered. To realize this, we propose a novel framework of molecular joint representation learning via Multi-Modal information of SMILES and molecular Graphs, called MMSG. We improve the self-attention mechanism by introducing bond level graph representation as attention bias in Transformer to reinforce feature correspondence between multi-modal information. We further propose a Bidirectional Message Communication Graph Neural Network (BMC GNN) to strengthen the information flow aggregated from graphs for further combination. Numerous experiments on public property prediction datasets have demonstrated the effectiveness of our model.