Interfacial Interaction Enhanced Rheological Behavior in PAM/CTAC/Salt Aqueous Solution—A Coarse-Grained Molecular Dynamics Study

Interfacial interactions within a multi-phase polymer solution play critical roles in processing control and mass transportation in chemical engineering. However, the understandings of these roles remain unexplored due to the complexity of the system. In this study, we used an efficient analytical method—a nonequilibrium molecular dynamics (NEMD) simulation—to unveil the molecular interactions and rheology of a multiphase solution containing cetyltrimethyl ammonium chloride (CTAC), polyacrylamide (PAM), and sodium salicylate (NaSal). The associated macroscopic rheological characteristics and shear viscosity of the polymer/surfactant solution were investigated, where the computational results agreed well with the experimental data. The relation between the characteristic time and shear rate was consistent with the power law. By simulating the shear viscosity of the polymer/surfactant solution, we found that the phase transition of micelles within the mixture led to a non-monotonic increase in the viscosity of the mixed solution with the increase in concentration of CTAC or PAM. We expect this optimized molecular dynamic approach to advance the current understanding on chemical–physical interactions within polymer/surfactant mixtures at the molecular level and enable emerging engineering solutions

Feature Interaction Aware Automated Data Representation Transformation

Creating an effective representation space is crucial for mitigating the curse of dimensionality, enhancing model generalization, addressing data sparsity, and leveraging classical models more effectively. Recent advancements in automated feature engineering (AutoFE) have made significant progress in addressing various challenges associated with representation learning, issues such as heavy reliance on intensive labor and empirical experiences, lack of explainable explicitness, and inflexible feature space reconstruction embedded into downstream tasks. However, these approaches are constrained by: 1) generation of potentially unintelligible and illogical reconstructed feature spaces, stemming from the neglect of expert-level cognitive processes; 2) lack of systematic exploration, which subsequently results in slower model convergence for identification of optimal feature space. To address these, we introduce an interaction-aware reinforced generation perspective. We redefine feature space reconstruction as a nested process of creating meaningful features and controlling feature set size through selection. We develop a hierarchical reinforcement learning structure with cascading Markov Decision Processes to automate feature and operation selection, as well as feature crossing. By incorporating statistical measures, we reward agents based on the interaction strength between selected features, resulting in intelligent and efficient exploration of the feature space that emulates human decision-making. Extensive experiments are conducted to validate our proposed approach.Comment: Accepted to SIAM Conference on Data Mining(SDM) 202

Disentangled Causal Graph Learning forOnline Unsupervised Root Cause Analysis

The task of root cause analysis (RCA) is to identify the root causes of system faults/failures by analyzing system monitoring data. Efficient RCA can greatly accelerate system failure recovery and mitigate system damages or financial losses. However, previous research has mostly focused on developing offline RCA algorithms, which often require manually initiating the RCA process, a significant amount of time and data to train a robust model, and then being retrained from scratch for a new system fault. In this paper, we propose CORAL, a novel online RCA framework that can automatically trigger the RCA process and incrementally update the RCA model. CORAL consists of Trigger Point Detection, Incremental Disentangled Causal Graph Learning, and Network Propagation-based Root Cause Localization. The Trigger Point Detection component aims to detect system state transitions automatically and in near-real-time. To achieve this, we develop an online trigger point detection approach based on multivariate singular spectrum analysis and cumulative sum statistics. To efficiently update the RCA model, we propose an incremental disentangled causal graph learning approach to decouple the state-invariant and state-dependent information. After that, CORAL applies a random walk with restarts to the updated causal graph to accurately identify root causes. The online RCA process terminates when the causal graph and the generated root cause list converge. Extensive experiments on three real-world datasets with case studies demonstrate the effectiveness and superiority of the proposed framework

Self-optimizing Feature Generation via Categorical Hashing Representation and Hierarchical Reinforcement Crossing

Feature generation aims to generate new and meaningful features to create a discriminative representation space.A generated feature is meaningful when the generated feature is from a feature pair with inherent feature interaction. In the real world, experienced data scientists can identify potentially useful feature-feature interactions, and generate meaningful dimensions from an exponentially large search space, in an optimal crossing form over an optimal generation path. But, machines have limited human-like abilities.We generalize such learning tasks as self-optimizing feature generation. Self-optimizing feature generation imposes several under-addressed challenges on existing systems: meaningful, robust, and efficient generation. To tackle these challenges, we propose a principled and generic representation-crossing framework to solve self-optimizing feature generation.To achieve hashing representation, we propose a three-step approach: feature discretization, feature hashing, and descriptive summarization. To achieve reinforcement crossing, we develop a hierarchical reinforcement feature crossing approach.We present extensive experimental results to demonstrate the effectiveness and efficiency of the proposed method. The code is available at https://github.com/yingwangyang/HRC_feature_cross.git

Self-optimizing Feature Generation via Categorical Hashing Representation and Hierarchical Reinforcement Crossing

Feature generation aims to generate new and meaningful features to create a discriminative representation space. A generated feature is meaningful when the generated feature is from a feature pair with inherent feature interaction. In the real world, experienced data scientists can identify potentially useful feature-feature interactions, and generate meaningful dimensions from an exponentially large search space in an optimal crossing form over an optimal generation path. But, machines have limited human-like abilities. We generalize such learning tasks as self-optimizing feature generation. Self-optimizing feature generation imposes several under-addressed challenges on existing systems: meaningful, robust, and efficient generation. To tackle these challenges, we propose a principled and generic representation-crossing framework to solve self-optimizing feature generation. To achieve hashing representation, we propose a three-step approach: feature discretization, feature hashing, and descriptive summarization. To achieve reinforcement crossing, we develop a hierarchical reinforcement feature crossing approach. We present extensive experimental results to demonstrate the effectiveness and efficiency of the proposed method. The code is available at https://github.com/yingwangyang/HRC_feature_cross.git

Reinforced Imitative Graph Learning for Mobile User Profiling

Mobile user profiling refers to the efforts of extracting users’ characteristics from mobile activities. In order to capture the dynamic varying of user characteristics for generating effective user profiling, we propose an imitation-based mobile user profiling framework. Considering the objective of teaching an autonomous agent to imitate user mobility based on the user’s profile, the user profile is the most accurate when the agent can perfectly mimic the user behavior patterns. The profiling framework is formulated into a reinforcement learning task, where an agent is a next-visit planner, an action is a POI that a user will visit next, and the state of the environment is a fused representation of a user and spatial entities. An event in which a user visits a POI will construct a new state, which helps the agent predict users’ mobility more accurately. In the framework, we introduce a spatial Knowledge Graph (KG) to characterize the semantics of user visits over connected spatial entities. Additionally, we develop a mutual-updating strategy to quantify the state that evolves over time. Along these lines, we develop a reinforcement imitative graph learning framework for mobile user profiling. Finally, we conduct extensive experiments to demonstrate the superiority of our approach

Reinforced Imitative Graph Representation Learning for Mobile User Profiling: An Adversarial Training Perspective

In this paper, we study the problem of mobile user profiling, which is a critical component for quantifying users' characteristics in the human mobility modeling pipeline. Human mobility is a sequential decision-making process dependent on the users' dynamic interests. With accurate user profiles, the predictive model can perfectly reproduce users' mobility trajectories. In the reverse direction, once the predictive model can imitate users' mobility patterns, the learned user profiles are also optimal. Such intuition motivates us to propose an imitation-based mobile user profiling framework by exploiting reinforcement learning, in which the agent is trained to precisely imitate users' mobility patterns for optimal user profiles. Specifically, the proposed framework includes two modules: (1) representation module, which produces state combining user profiles and spatio-temporal context in real-time; (2) imitation module, where Deep Q-network (DQN) imitates the user behavior (action) based on the state that is produced by the representation module. However, there are two challenges in running the framework effectively. First, epsilon-greedy strategy in DQN makes use of the exploration-exploitation trade-off by randomly pick actions with the epsilon probability. Such randomness feeds back to the representation module, causing the learned user profiles unstable. To solve the problem, we propose an adversarial training strategy to guarantee the robustness of the representation module. Second, the representation module updates users' profiles in an incremental manner, requiring integrating the temporal effects of user profiles. Inspired by Long-short Term Memory (LSTM), we introduce a gated mechanism to incorporate new and old user characteristics into the user profile.Comment: AAAI 202

Traceable Group-Wise Self-Optimizing Feature Transformation Learning: A Dual Optimization Perspective

Feature transformation aims to reconstruct an effective representation space by mathematically refining the existing features. It serves as a pivotal approach to combat the curse of dimensionality, enhance model generalization, mitigate data sparsity, and extend the applicability of classical models. Existing research predominantly focuses on domain knowledge-based feature engineering or learning latent representations. However, these methods, while insightful, lack full automation and fail to yield a traceable and optimal representation space. An indispensable question arises: Can we concurrently address these limitations when reconstructing a feature space for a machine-learning task? Our initial work took a pioneering step towards this challenge by introducing a novel self-optimizing framework. This framework leverages the power of three cascading reinforced agents to automatically select candidate features and operations for generating improved feature transformation combinations. Despite the impressive strides made, there was room for enhancing its effectiveness and generalization capability. In this extended journal version, we advance our initial work from two distinct yet interconnected perspectives: 1) We propose a refinement of the original framework, which integrates a graph-based state representation method to capture the feature interactions more effectively and develop different Q-learning strategies to alleviate Q-value overestimation further. 2) We utilize a new optimization technique (actor-critic) to train the entire self-optimizing framework in order to accelerate the model convergence and improve the feature transformation performance. Finally, to validate the improved effectiveness and generalization capability of our framework, we perform extensive experiments and conduct comprehensive analyses.Comment: 21 pages, submitted to TKDD. arXiv admin note: text overlap with arXiv:2209.08044, arXiv:2205.1452

Self-Optimizing Feature Transformation

Feature transformation aims to extract a good representation (feature) space by mathematically transforming existing features. It is crucial to address the curse of dimensionality, enhance model generalization, overcome data sparsity, and expand the availability of classic models. Current research focuses on domain knowledge-based feature engineering or learning latent representations; nevertheless, these methods are not entirely automated and cannot produce a traceable and optimal representation space. When rebuilding a feature space for a machine learning task, can these limitations be addressed concurrently? In this extension study, we present a self-optimizing framework for feature transformation. To achieve a better performance, we improved the preliminary work by (1) obtaining an advanced state representation for enabling reinforced agents to comprehend the current feature set better; and (2) resolving Q-value overestimation in reinforced agents for learning unbiased and effective policies. Finally, to make experiments more convincing than the preliminary work, we conclude by adding the outlier detection task with five datasets, evaluating various state representation approaches, and comparing different training strategies. Extensive experiments and case studies show that our work is more effective and superior.Comment: Under review of TKDE. arXiv admin note: substantial text overlap with arXiv:2205.1452