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Combination therapy with multiple drugs is a potent therapy strategy for complex diseases such as cancer, due to its therapeutic efficacy and potential for reducing side effects. However, the extensive search space of drug combinations makes it challenging to screen all combinations experimentally. To address this issue, computational methods have been developed to identify prioritized drug combinations. Recently, Convolutional Neural Networks based deep learning methods have shown great potential in this community. Although the significant progress has been achieved by existing computational models, they have overlooked the important high-level semantic information and significant chemical bond features of drugs. It is worth noting that such information is rich and it can be represented by the edges of graphs in drug combination predictions. In this work, we propose a novel Edge-based Graph Transformer, named EGTSyn, for effective anti-cancer drug combination synergy prediction. In EGTSyn, a special Edge-based Graph Neural Network (EGNN) is designed to capture the global structural information of chemicals and the important information of chemical bonds, which have been neglected by most previous studies. Furthermore, we design a Graph Transformer for drugs (GTD) that combines the EGNN module with a Transformer-architecture encoder to extract high-level semantic information of drugs.

With the dramatic advances in deep learning technology, machine learning research is focusing on improving the interpretability of model predictions as well as prediction performance in both basic and applied research. While deep learning models have much higher prediction performance than traditional machine learning models, the specific prediction process is still difficult to interpret and/or explain. This is known as the black-boxing of machine learning models and is recognized as a particularly important problem in a wide range of research fields, including manufacturing, commerce, robotics, and other industries where the use of such technology has become commonplace, as well as the medical field, where mistakes are not tolerated. This bulletin is based on the summary of the author's dissertation. The research summarized in the dissertation focuses on the attention mechanism, which has been the focus of much attention in recent years, and discusses its potential for both basic research in terms of improving prediction performance and interpretability, and applied research in terms of evaluating it for real-world applications using large data sets beyond the laboratory environment. The dissertation also concludes with a summary of the implications of these findings for subsequent research and future prospects in the field.

Given the enormous number of instructional videos available online, learning a diverse array of multi-step task models from videos is an appealing goal. We introduce a new pre-trained video model, VideoTaskformer, focused on representing the semantics and structure of instructional videos. We pre-train VideoTaskformer using a simple and effective objective: predicting weakly supervised textual labels for steps that are randomly masked out from an instructional video (masked step modeling). Compared to prior work which learns step representations locally, our approach involves learning them globally, leveraging video of the entire surrounding task as context. From these learned representations, we can verify if an unseen video correctly executes a given task, as well as forecast which steps are likely to be taken after a given step. We introduce two new benchmarks for detecting mistakes in instructional videos, to verify if there is an anomalous step and if steps are executed in the right order. We also introduce a long-term forecasting benchmark, where the goal is to predict long-range future steps from a given step. Our method outperforms previous baselines on these tasks, and we believe the tasks will be a valuable way for the community to measure the quality of step representations. Additionally, we evaluate VideoTaskformer on 3 existing benchmarks -- procedural activity recognition, step classification, and step forecasting -- and demonstrate on each that our method outperforms existing baselines and achieves new state-of-the-art performance.

Knowledge distillation (KD) has shown very promising capabilities in transferring learning representations from large models (teachers) to small models (students). However, as the capacity gap between students and teachers becomes larger, existing KD methods fail to achieve better results. Our work shows that the `prior knowledge' is vital to KD, especially when applying large teachers. Particularly, we propose the dynamic prior knowledge (DPK), which integrates part of teacher's features as the prior knowledge before the feature distillation. This means that our method also takes the teacher's feature as `input', not just `target'. Besides, we dynamically adjust the ratio of the prior knowledge during the training phase according to the feature gap, thus guiding the student in an appropriate difficulty. To evaluate the proposed method, we conduct extensive experiments on two image classification benchmarks (i.e. CIFAR100 and ImageNet) and an object detection benchmark (i.e. MS COCO. The results demonstrate the superiority of our method in performance under varying settings. Besides, our DPK makes the performance of the student model positively correlated with that of the teacher model, which means that we can further boost the accuracy of students by applying larger teachers. More importantly, DPK provides a fast solution in teacher model selection for any given model.

Security and privacy are important concerns in machine learning. End user devices often contain a wealth of data and this information is sensitive and should not be shared with servers or enterprises. As a result, federated learning was introduced to enable machine learning over large decentralized datasets while promising privacy by eliminating the need for data sharing. However, prior work has shown that shared gradients often contain private information and attackers can gain knowledge either through malicious modification of the architecture and parameters or by using optimization to approximate user data from the shared gradients. Despite this, most attacks have so far been limited in scale of number of clients, especially failing when client gradients are aggregated together using secure model aggregation. The attacks that still function are strongly limited in the number of clients attacked, amount of training samples they leak, or number of iterations they take to be trained. In this work, we introduce MANDRAKE, an attack that overcomes previous limitations to directly leak large amounts of client data even under secure aggregation across large numbers of clients. Furthermore, we break the anonymity of aggregation as the leaked data is identifiable and directly tied back to the clients they come from. We show that by sending clients customized convolutional parameters, the weight gradients of data points between clients will remain separate through aggregation. With an aggregation across many clients, prior work could only leak less than 1% of images. With the same number of non-zero parameters, and using only a single training iteration, MANDRAKE leaks 70-80% of data samples.

Human-in-the-loop aims to train an accurate prediction model with minimum cost by integrating human knowledge and experience. Humans can provide training data for machine learning applications and directly accomplish some tasks that are hard for computers in the pipeline with the help of machine-based approaches. In this paper, we survey existing works on human-in-the-loop from a data perspective and classify them into three categories with a progressive relationship: (1) the work of improving model performance from data processing, (2) the work of improving model performance through interventional model training, and (3) the design of the system independent human-in-the-loop. Using the above categorization, we summarize major approaches in the field, along with their technical strengths/ weaknesses, we have simple classification and discussion in natural language processing, computer vision, and others. Besides, we provide some open challenges and opportunities. This survey intends to provide a high-level summarization for human-in-the-loop and motivates interested readers to consider approaches for designing effective human-in-the-loop solutions.

It has been a long time that computer architecture and systems are optimized to enable efficient execution of machine learning (ML) algorithms or models. Now, it is time to reconsider the relationship between ML and systems, and let ML transform the way that computer architecture and systems are designed. This embraces a twofold meaning: the improvement of designers' productivity, and the completion of the virtuous cycle. In this paper, we present a comprehensive review of work that applies ML for system design, which can be grouped into two major categories, ML-based modelling that involves predictions of performance metrics or some other criteria of interest, and ML-based design methodology that directly leverages ML as the design tool. For ML-based modelling, we discuss existing studies based on their target level of system, ranging from the circuit level to the architecture/system level. For ML-based design methodology, we follow a bottom-up path to review current work, with a scope of (micro-)architecture design (memory, branch prediction, NoC), coordination between architecture/system and workload (resource allocation and management, data center management, and security), compiler, and design automation. We further provide a future vision of opportunities and potential directions, and envision that applying ML for computer architecture and systems would thrive in the community.

Deep neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an increasing number of applications in power systems, where data are collected from non-Euclidean domains and represented as the graph-structured data with high dimensional features and interdependency among nodes. The complexity of graph-structured data has brought significant challenges to the existing deep neural networks defined in Euclidean domains. Recently, many studies on extending deep neural networks for graph-structured data in power systems have emerged. In this paper, a comprehensive overview of graph neural networks (GNNs) in power systems is proposed. Specifically, several classical paradigms of GNNs structures (e.g., graph convolutional networks, graph recurrent neural networks, graph attention networks, graph generative networks, spatial-temporal graph convolutional networks, and hybrid forms of GNNs) are summarized, and key applications in power systems such as fault diagnosis, power prediction, power flow calculation, and data generation are reviewed in detail. Furthermore, main issues and some research trends about the applications of GNNs in power systems are discussed.

This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.

Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains is dramatically increasing in both size and complexity. Taken together, this suggests many exciting opportunities for deep learning applications in scientific settings. But a significant challenge to this is simply knowing where to start. The sheer breadth and diversity of different deep learning techniques makes it difficult to determine what scientific problems might be most amenable to these methods, or which specific combination of methods might offer the most promising first approach. In this survey, we focus on addressing this central issue, providing an overview of many widely used deep learning models, spanning visual, sequential and graph structured data, associated tasks and different training methods, along with techniques to use deep learning with less data and better interpret these complex models --- two central considerations for many scientific use cases. We also include overviews of the full design process, implementation tips, and links to a plethora of tutorials, research summaries and open-sourced deep learning pipelines and pretrained models, developed by the community. We hope that this survey will help accelerate the use of deep learning across different scientific domains.