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The growing availability of well-organized Electronic Health Records (EHR) data has enabled the development of various machine learning models towards disease risk prediction. However, existing risk prediction methods overlook the heterogeneity of complex diseases, failing to model the potential disease subtypes regarding their corresponding patient visits and clinical concept subgroups. In this work, we introduce TACCO, a novel framework that jointly discovers clusters of clinical concepts and patient visits based on a hypergraph modeling of EHR data. Specifically, we develop a novel self-supervised co-clustering framework that can be guided by the risk prediction task of specific diseases. Furthermore, we enhance the hypergraph model of EHR data with textual embeddings and enforce the alignment between the clusters of clinical concepts and patient visits through a contrastive objective. Comprehensive experiments conducted on the public MIMIC-III dataset and Emory internal CRADLE dataset over the downstream clinical tasks of phenotype classification and cardiovascular risk prediction demonstrate an average 31.25% performance improvement compared to traditional ML baselines and a 5.26% improvement on top of the vanilla hypergraph model without our co-clustering mechanism. In-depth model analysis, clustering results analysis, and clinical case studies further validate the improved utilities and insightful interpretations delivered by TACCO. Code is available at https://github.com/PericlesHat/TACCO., Comment: 11 pages, 5 figures, to be published in Proceedings of the 30th ACM SIGKDD Conference on Knowledge Discovery and Data Mining

Advances in large language models raise the question of how alignment techniques will adapt as models become increasingly complex and humans will only be able to supervise them weakly. Weak-to-Strong mimics such a scenario where weak model supervision attempts to harness the full capabilities of a much stronger model. This work extends Weak-to-Strong to WeakS-to-Strong by exploring an ensemble of weak models which simulate the variability in human opinions. Confidence scores are estimated using a Bayesian approach to guide the WeakS-to-Strong generalization. Furthermore, we extend the application of WeakS-to-Strong from text classification tasks to text generation tasks where more advanced strategies are investigated for supervision. Moreover, direct preference optimization is applied to advance the student model's preference learning, beyond the basic learning framework of teacher forcing. Results demonstrate the effectiveness of the proposed approach for the reliability of a strong student model, showing potential for superalignment.

In this paper, we address two critical challenges in the domain of flood detection: the computational expense of large-scale time series change detection and the lack of interpretable decision-making processes on explainable AI (XAI). To overcome these challenges, we proposed an interpretable multi-stage approach to flood detection, IMAFD has been proposed. It provides an automatic, efficient and interpretable solution suitable for large-scale remote sensing tasks and offers insight into the decision-making process. The proposed IMAFD approach combines the analysis of the dynamic time series image sequences to identify images with possible flooding with the static, within-image semantic segmentation. It combines anomaly detection (at both image and pixel level) with semantic segmentation. The flood detection problem is addressed through four stages: (1) at a sequence level: identifying the suspected images (2) at a multi-image level: detecting change within suspected images (3) at an image level: semantic segmentation of images into Land, Water or Cloud class (4) decision making. Our contributions are two folder. First, we efficiently reduced the number of frames to be processed for dense change detection by providing a multi-stage holistic approach to flood detection. Second, the proposed semantic change detection method (stage 3) provides human users with an interpretable decision-making process, while most of the explainable AI (XAI) methods provide post hoc explanations. The evaluation of the proposed IMAFD framework was performed on three datasets, WorldFloods, RavAEn and MediaEval. For all the above datasets, the proposed framework demonstrates a competitive performance compared to other methods offering also interpretability and insight.

The proposed framework named IDEAL (Interpretable-by-design DEep learning ALgorithms) recasts the standard supervised classification problem into a function of similarity to a set of prototypes derived from the training data, while taking advantage of existing latent spaces of large neural networks forming so-called Foundation Models (FM). This addresses the issue of explainability (stage B) while retaining the benefits from the tremendous achievements offered by DL models (e.g., visual transformers, ViT) pre-trained on huge data sets such as IG-3.6B + ImageNet-1K or LVD-142M (stage A). We show that one can turn such DL models into conceptually simpler, explainable-through-prototypes ones. The key findings can be summarized as follows: (1) the proposed models are interpretable through prototypes, mitigating the issue of confounded interpretations, (2) the proposed IDEAL framework circumvents the issue of catastrophic forgetting allowing efficient class-incremental learning, and (3) the proposed IDEAL approach demonstrates that ViT architectures narrow the gap between finetuned and non-finetuned models allowing for transfer learning in a fraction of time \textbf{without} finetuning of the feature space on a target dataset with iterative supervised methods.

Spiking Neural Networks (SNNs) are well known as a promising energy-efficient alternative to conventional artificial neural networks. Subject to the preconceived impression that SNNs are sparse firing, the analysis and optimization of inherent redundancy in SNNs have been largely overlooked, thus the potential advantages of spike-based neuromorphic computing in accuracy and energy efficiency are interfered. In this work, we pose and focus on three key questions regarding the inherent redundancy in SNNs. We argue that the redundancy is induced by the spatio-temporal invariance of SNNs, which enhances the efficiency of parameter utilization but also invites lots of noise spikes. Further, we analyze the effect of spatio-temporal invariance on the spatio-temporal dynamics and spike firing of SNNs. Then, motivated by these analyses, we propose an Advance Spatial Attention (ASA) module to harness SNNs' redundancy, which can adaptively optimize their membrane potential distribution by a pair of individual spatial attention sub-modules. In this way, noise spike features are accurately regulated. Experimental results demonstrate that the proposed method can significantly drop the spike firing with better performance than state-of-the-art SNN baselines. Our code is available in \url{https://github.com/BICLab/ASA-SNN}., Comment: Accepted by ICCV2023

Due to limited resources on edge and different characteristics of deep neural network (DNN) models, it is a big challenge to optimize DNN inference performance in terms of energy consumption and end-to-end latency on edge devices. In addition to the dynamic voltage frequency scaling (DVFS) technique, the edge-cloud architecture provides a collaborative approach for efficient DNN inference. However, current edge-cloud collaborative inference methods have not optimized various compute resources on edge devices. Thus, we propose DVFO, a novel DVFS-enabled edge-cloud collaborative inference framework, which co-optimizes DVFS and offloading parameters via deep reinforcement learning (DRL). Specifically, DVFO automatically co-optimizes 1) the CPU, GPU and memory frequencies of edge devices, and 2) the feature maps to be offloaded to cloud servers. In addition, it leverages a thinking-while-moving concurrent mechanism to accelerate the DRL learning process, and a spatial-channel attention mechanism to extract DNN feature maps of secondary importance for workload offloading. This approach improves inference performance for different DNN models under various edge-cloud network conditions. Extensive evaluations using two datasets and six widely-deployed DNN models on three heterogeneous edge devices show that DVFO significantly reduces the energy consumption by 33% on average, compared to state-of-the-art schemes. Moreover, DVFO achieves up to 28.6%-59.1% end-to-end latency reduction, while maintaining accuracy within 1% loss on average.

As deep neural networks (DNNs) are being applied to a wide range of edge intelligent applications, it is critical for edge inference platforms to have both high-throughput and low-latency at the same time. Such edge platforms with multiple DNN models pose new challenges for scheduler designs. First, each request may have different service level objectives (SLOs) to improve quality of service (QoS). Second, the edge platforms should be able to efficiently schedule multiple heterogeneous DNN models so that system utilization can be improved. To meet these two goals, this paper proposes BCEdge, a novel learning-based scheduling framework that takes adaptive batching and concurrent execution of DNN inference services on edge platforms. We define a utility function to evaluate the trade-off between throughput and latency. The scheduler in BCEdge leverages maximum entropy-based deep reinforcement learning (DRL) to maximize utility by 1) co-optimizing batch size and 2) the number of concurrent models automatically. Our prototype implemented on different edge platforms shows that the proposed BCEdge enhances utility by up to 37.6% on average, compared to state-of-the-art solutions, while satisfying SLOs.

The lacking of analytic solutions of diverse partial differential equations (PDEs) gives birth to a series of computational techniques for numerical solutions. Although numerous latest advances are accomplished in developing neural operators, a kind of neural-network-based PDE solver, these solvers become less accurate and explainable while learning long-term behaviors of non-linear PDE families. In this paper, we propose the Koopman neural operator (KNO), a new neural operator, to overcome these challenges. With the same objective of learning an infinite-dimensional mapping between Banach spaces that serves as the solution operator of the target PDE family, our approach differs from existing models by formulating a non-linear dynamic system of equation solution. By approximating the Koopman operator, an infinite-dimensional operator governing all possible observations of the dynamic system, to act on the flow mapping of the dynamic system, we can equivalently learn the solution of a non-linear PDE family by solving simple linear prediction problems. We validate the KNO in mesh-independent, long-term, and5zero-shot predictions on five representative PDEs (e.g., the Navier-Stokes equation and the Rayleigh-B{\'e}nard convection) and three real dynamic systems (e.g., global water vapor patterns and western boundary currents). In these experiments, the KNO exhibits notable advantages compared with previous state-of-the-art models, suggesting the potential of the KNO in supporting diverse science and engineering applications (e.g., PDE solving, turbulence modelling, and precipitation forecasting).

Numerous physics theories are rooted in partial differential equations (PDEs). However, the increasingly intricate physics equations, especially those that lack analytic solutions or closed forms, have impeded the further development of physics. Computationally solving PDEs by classic numerical approaches suffers from the trade-off between accuracy and efficiency and is not applicable to the empirical data generated by unknown latent PDEs. To overcome this challenge, we present KoopmanLab, an efficient module of the Koopman neural operator family, for learning PDEs without analytic solutions or closed forms. Our module consists of multiple variants of the Koopman neural operator (KNO), a kind of mesh-independent neural-network-based PDE solvers developed following dynamic system theory. The compact variants of KNO can accurately solve PDEs with small model sizes while the large variants of KNO are more competitive in predicting highly complicated dynamic systems govern by unknown, high-dimensional, and non-linear PDEs. All variants are validated by mesh-independent and long-term prediction experiments implemented on representative PDEs (e.g., the Navier-Stokes equation and the Bateman-Burgers equation in fluid mechanics) and ERA5 (i.e., one of the largest high-resolution global-scale climate data sets in earth physics). These demonstrations suggest the potential of KoopmanLab to be a fundamental tool in diverse physics studies related to equations or dynamic systems.

In deep learning, neural networks serve as noisy channels between input data and its representation. This perspective naturally relates deep learning with the pursuit of constructing channels with optimal performance in information transmission and representation. While considerable efforts are concentrated on realizing optimal channel properties during network optimization, we study a frequently overlooked possibility that neural networks can be initialized toward optimal channels. Our theory, consistent with experimental validation, identifies primary mechanics underlying this unknown possibility and suggests intrinsic connections between statistical physics and deep learning. Unlike the conventional theories that characterize neural networks applying the classic mean-filed approximation, we offer analytic proof that this extensively applied simplification scheme is not valid in studying neural networks as information channels. To fill this gap, we develop a corrected mean-field framework applicable for characterizing the limiting behaviors of information propagation in neural networks without strong assumptions on inputs. Based on it, we propose an analytic theory to prove that mutual information maximization is realized between inputs and propagated signals when neural networks are initialized at dynamic isometry, a case where information transmits via norm-preserving mappings. These theoretical predictions are validated by experiments on real neural networks, suggesting the robustness of our theory against finite-size effects. Finally, we analyze our findings with information bottleneck theory to confirm the precise relations among dynamic isometry, mutual information maximization, and optimal channel properties in deep learning.

Predicting the end-of-life or remaining useful life of batteries in electric vehicles is a critical and challenging problem, predominantly approached in recent years using machine learning to predict the evolution of the state-of-health during repeated cycling. To improve the accuracy of predictive estimates, especially early in the battery lifetime, a number of algorithms have incorporated features that are available from data collected by battery management systems. Unless multiple battery data sets are used for a direct prediction of the end-of-life, which is useful for ball-park estimates, such an approach is infeasible since the features are not known for future cycles. In this paper, we develop a highly-accurate method that can overcome this limitation, by using a modified Gaussian process dynamical model (GPDM). We introduce a kernelised version of GPDM for a more expressive covariance structure between both the observable and latent coordinates. We combine the approach with transfer learning to track the future state-of-health up to end-of-life. The method can incorporate features as different physical observables, without requiring their values beyond the time up to which data is available. Transfer learning is used to improve learning of the hyperparameters using data from similar batteries. The accuracy and superiority of the approach over modern benchmarks algorithms including a Gaussian process model and deep convolutional and recurrent networks are demonstrated on three data sets, particularly at the early stages of the battery lifetime.

This paper presents a novel approach that supports natural language voice instructions to guide deep reinforcement learning (DRL) algorithms when training self-driving cars. DRL methods are popular approaches for autonomous vehicle (AV) agents. However, most existing methods are sample- and time-inefficient and lack a natural communication channel with the human expert. In this paper, how new human drivers learn from human coaches motivates us to study new ways of human-in-the-loop learning and a more natural and approachable training interface for the agents. We propose incorporating natural language voice instructions (NLI) in model-based deep reinforcement learning to train self-driving cars. We evaluate the proposed method together with a few state-of-the-art DRL methods in the CARLA simulator. The results show that NLI can help ease the training process and significantly boost the agents' learning speed., Comment: NeurIPS 2021 Workshop on Machine Learning for Autonomous Driving

Transfer learning aims to leverage knowledge from pre-trained models to benefit the target task. Prior transfer learning work mainly transfers from a single model. However, with the emergence of deep models pre-trained from different resources, model hubs consisting of diverse models with various architectures, pre-trained datasets and learning paradigms are available. Directly applying single-model transfer learning methods to each model wastes the abundant knowledge of the model hub and suffers from high computational cost. In this paper, we propose a Hub-Pathway framework to enable knowledge transfer from a model hub. The framework generates data-dependent pathway weights, based on which we assign the pathway routes at the input level to decide which pre-trained models are activated and passed through, and then set the pathway aggregation at the output level to aggregate the knowledge from different models to make predictions. The proposed framework can be trained end-to-end with the target task-specific loss, where it learns to explore better pathway configurations and exploit the knowledge in pre-trained models for each target datum. We utilize a noisy pathway generator and design an exploration loss to further explore different pathways throughout the model hub. To fully exploit the knowledge in pre-trained models, each model is further trained by specific data that activate it, which ensures its performance and enhances knowledge transfer. Experiment results on computer vision and reinforcement learning tasks demonstrate that the proposed Hub-Pathway framework achieves the state-of-the-art performance for model hub transfer learning., Comment: Accepted by NeurIPS 2022

Information transfer between coupled stochastic dynamics, measured by transfer entropy and information flow, is suggested as a physical process underlying the causal relation of systems. While information transfer analysis has booming applications in both science and engineering fields, critical mysteries about its foundations remain unsolved. Fundamental yet difficult questions concern how information transfer and causal relation originate, what they depend on, how they differ from each other, and if they are created by a unified and general quantity. These questions essentially determine the validity of causal relation measurement via information transfer. Here we pursue to lay a complete theoretical basis of information transfer and causal relation. Beyond the well-known relations between these concepts that conditionally hold, we demonstrate that information transfer and causal relation universally originate from specific information synergy and redundancy phenomena characterized by high-order mutual information. More importantly, our theory analytically explains the mechanisms for information transfer and causal relation to originate, vanish, and differ from each other. Moreover, our theory naturally defines the effect sizes of information transfer and causal relation based on high-dimensional coupling events. These results may provide a unified view of information, synergy, and causal relation to bridge Pearl's causal inference theory in computer science and information transfer analysis in physics.

Domain adaptation targets at knowledge acquisition and dissemination from a labeled source domain to an unlabeled target domain under distribution shift. Still, the common requirement of identical class space shared across domains hinders applications of domain adaptation to partial-set domains. Recent advances show that deep pre-trained models of large scale endow rich knowledge to tackle diverse downstream tasks of small scale. Thus, there is a strong incentive to adapt models from large-scale domains to small-scale domains. This paper introduces Partial Domain Adaptation (PDA), a learning paradigm that relaxes the identical class space assumption to that the source class space subsumes the target class space. First, we present a theoretical analysis of partial domain adaptation, which uncovers the importance of estimating the transferable probability of each class and each instance across domains. Then, we propose Selective Adversarial Network (SAN and SAN++) with a bi-level selection strategy and an adversarial adaptation mechanism. The bi-level selection strategy up-weighs each class and each instance simultaneously for source supervised training, target self-training, and source-target adversarial adaptation through the transferable probability estimated alternately by the model. Experiments on standard partial-set datasets and more challenging tasks with superclasses show that SAN++ outperforms several domain adaptation methods., Comment: accepted to TPAMI in 2022

Model hubs with many pre-trained models (PTMs) have become a cornerstone of deep learning. Although built at a high cost, they remain \emph{under-exploited} -- practitioners usually pick one PTM from the provided model hub by popularity and then fine-tune the PTM to solve the target task. This na\"ive but common practice poses two obstacles to full exploitation of pre-trained model hubs: first, the PTM selection by popularity has no optimality guarantee, and second, only one PTM is used while the remaining PTMs are ignored. An alternative might be to consider all possible combinations of PTMs and extensively fine-tune each combination, but this would not only be prohibitive computationally but may also lead to statistical over-fitting. In this paper, we propose a new paradigm for exploiting model hubs that is intermediate between these extremes. The paradigm is characterized by two aspects: (1) We use an evidence maximization procedure to estimate the maximum value of label evidence given features extracted by pre-trained models. This procedure can rank all the PTMs in a model hub for various types of PTMs and tasks \emph{before fine-tuning}. (2) The best ranked PTM can either be fine-tuned and deployed if we have no preference for the model's architecture or the target PTM can be tuned by the top $K$ ranked PTMs via a Bayesian procedure that we propose. This procedure, which we refer to as \emph{B-Tuning}, not only improves upon specialized methods designed for tuning homogeneous PTMs, but also applies to the challenging problem of tuning heterogeneous PTMs where it yields a new level of benchmark performance., Comment: 47 pages, camera-ready version for JMLR 2022

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry methods for some tasks, causing data scarcity problem for machine learning algorithms. Here we propose to extract the natural features of molecular structures and rationally distort them to augment the data availability. This method allows a machine learning project to leverage the powerful fit of physics-informed augmentation for providing significant boost to predictive accuracy. Successfully verified by the prediction of rejection rate and flux of thin film polyamide nanofiltration membranes, with the relative error dropping from 16.34% to 6.71% and the coefficient of determination rising from 0.16 to 0.75, the proposed deep spatial learning with molecular vibration is widely instructive for molecular science. Experimental comparison unequivocally demonstrates its superiority over common learning algorithms., Comment: NeurIPS 2020 Machine Learning for Molecules Workshop, Vancouver, Canada