We introduce LiFlow, a generative framework to accelerate molecular dynamics (MD) simulations for crystalline materials that formulates the task as conditional generation of atomic displacements. The model uses flow matching, with a Propagator submodel to generate atomic displacements and a Corrector to locally correct unphysical geometries, and incorporates an adaptive prior based on the Maxwell-Boltzmann distribution to account for chemical and thermal conditions. We benchmark LiFlow on a dataset comprising 25-ps trajectories of lithium diffusion across 4,186 solid-state electrolyte (SSE) candidates at four temperatures. The model obtains a consistent Spearman rank correlation of 0.7-0.8 for lithium mean squared displacement (MSD) predictions on unseen compositions. Furthermore, LiFlow generalizes from short training trajectories to larger supercells and longer simulations while maintaining high accuracy. With speed-ups of up to 600,000$\times$ compared to first-principles methods, LiFlow enables scalable simulations at significantly larger length and time scales.

Computational Fluid Dynamics (CFD) is an indispensable method of fluid modelling in engineering applications, reducing the need for physical prototypes and testing for tasks such as design optimisation and performance analysis. Depending on the complexity of the system under consideration, models ranging from low to high fidelity can be used for prediction, allowing significant speed-up. However, the choice of model requires information about the actual dynamics of the flow regime. Correctly identifying the regions/clusters of flow that share the same dynamics has been a challenging research topic to date. In this study, we propose a novel hybrid approach to flow clustering. It consists of characterising each sample point of the system with equation-based features, i.e. features are budgets that represent the contribution of each term from the original governing equation to the local dynamics at each sample point. This was achieved by applying the Sparse Identification of Nonlinear Dynamical systems (SINDy) method pointwise to time evolution data. The method proceeds with equation-based clustering using the Girvan-Newman algorithm. This allows the detection of communities that share the same physical dynamics. The algorithm is implemented in both Eulerian and Lagrangian frameworks. In the Lagrangian, i.e. dynamic approach, the clustering is performed on the trajectory of each point, allowing the change of clusters to be represented also in time. The performance of the algorithm is first tested on a flow around a cylinder. The construction of the dynamic clusters in this test case clearly shows the evolution of the wake from the steady state solution through the transient to the oscillatory solution. Dynamic clustering was then successfully tested on turbulent flow data. Two distinct and well-defined clusters were identified and their temporal evolution was reconstructed.

Advancements in artificial intelligence, machine learning, and deep learning have catalyzed the transformation of big data analytics and management into pivotal domains for research and application. This work explores the theoretical foundations, methodological advancements, and practical implementations of these technologies, emphasizing their role in uncovering actionable insights from massive, high-dimensional datasets. The study presents a systematic overview of data preprocessing techniques, including data cleaning, normalization, integration, and dimensionality reduction, to prepare raw data for analysis. Core analytics methodologies such as classification, clustering, regression, and anomaly detection are examined, with a focus on algorithmic innovation and scalability. Furthermore, the text delves into state-of-the-art frameworks for data mining and predictive modeling, highlighting the role of neural networks, support vector machines, and ensemble methods in tackling complex analytical challenges. Special emphasis is placed on the convergence of big data with distributed computing paradigms, including cloud and edge computing, to address challenges in storage, computation, and real-time analytics. The integration of ethical considerations, including data privacy and compliance with global standards, ensures a holistic perspective on data management. Practical applications across healthcare, finance, marketing, and policy-making illustrate the real-world impact of these technologies. Through comprehensive case studies and Python-based implementations, this work equips researchers, practitioners, and data enthusiasts with the tools to navigate the complexities of modern data analytics. It bridges the gap between theory and practice, fostering the development of innovative solutions for managing and leveraging data in the era of artificial intelligence.

Machine learning systems are increasingly being used in critical decision making such as healthcare, finance, and criminal justice. Concerns around their fairness have resulted in several bias mitigation techniques that emphasize the need for high-quality data to ensure fairer decisions. However, the role of earlier stages of machine learning pipelines in mitigating model bias has not been explored well. In this paper, we focus on the task of acquiring additional labeled data points for training the downstream machine learning model to rapidly improve its fairness. Since not all data points in a data pool are equally beneficial to the task of fairness, we generate an ordering in which data points should be acquired. We present DataSift, a data acquisition framework based on the idea of data valuation that relies on partitioning and multi-armed bandits to determine the most valuable data points to acquire. Over several iterations, DataSift selects a partition and randomly samples a batch of data points from the selected partition, evaluates the benefit of acquiring the batch on model fairness, and updates the utility of partitions depending on the benefit. To further improve the effectiveness and efficiency of evaluating batches, we leverage influence functions that estimate the effect of acquiring a batch without retraining the model. We empirically evaluate DataSift on several real-world and synthetic datasets and show that the fairness of a machine learning model can be significantly improved even while acquiring a few data points.

Introduction Reinforcement Learning (RL) is one of the most prominent and widely discussed methods in artificial intelligence, primarily focusing on how an agent learns to make decisions by interacting with an environment to maximize cumulative rewards [1]. RL has seen extensive applications in various domains, including autonomous driving [2], recommendation systems [3], unmanned aerial vehicles (UAVs) [4], financial trading [5], causal inference [6], and precision medicine [7,8]; see [9,10] for a review. The classic and simplified problem in RL is the stochastic bandit problems. Stochastic bandit problems exemplify the exploration-exploitation tradeoff dilemma, where an agent must choose between exploring new options to gather more information and exploiting known options to maximize rewards. The current review literature on stochastic bandit algorithms highlights applications in areas such as recommendation systems[11-13], experimental design[14], and precision medicine[8], causal inference[15]. Efficient bandit algorithms are designed from a statistical perspective. However, these aspects remain underexplored in existing reviews. This paper aims to address this gap by focusing on the probabilistic and statistical foundations of stochastic algorithms, with particular emphasis on concentration inequalities, minimax rate of regret upper bounds, small-sample statistical inferences, linear models, Bayesian optimization, statistical learning theory, design of experiments, the Neyman-Rubin causal model, functional data analysis, robust statistics, information theory, and so on.

The opioid crisis remains a critical public health challenge in the United States. Despite national efforts which reduced opioid prescribing rates by nearly 45\% between 2011 and 2021, opioid overdose deaths more than tripled during this same period. Such alarming trends raise important questions about what underlying social factors may be driving opioid misuse. Using county-level data across the United States, this study begins with a preliminary data analysis of how the rates of thirteen social vulnerability index variables manifest in counties with both anomalously high and low mortality rates, identifying patterns that warrant further investigation. Building on these findings, we further investigate the importance of the thirteen SVI variables within a machine learning framework by employing two predictive models: XGBoost and a modified autoencoder. Both models take the thirteen SVI variables as input and predict county-level opioid-related mortality rates. This allows us to leverage two distinct feature importance metrics: information gain for XGBoost and a Shapley gradient explainer for the autoencoder. These metrics offer two unique insights into the most important SVI factors in relation to opioid-related mortality. By identifying the variables which consistently rank as most important, this study highlights key social vulnerability factors that may play critical roles in the opioid crisis.

While the traditional conception of inductive logic is Carnapian, I develop a Peircean alternative and use it to unify formal learning theory, statistics, and a significant part of machine learning: supervised learning. Some crucial standards for evaluating non-deductive inferences have been assumed separately in those areas, but can actually be justified by a unifying principle.

The advent of smart contracts has enabled the rapid rise of Decentralized Finance (DeFi) on the Ethereum blockchain, offering substantial rewards in financial innovation and inclusivity. However, this growth has also introduced significant security risks, including the proliferation of illicit accounts involved in fraudulent activities. Traditional detection methods are limited by the scarcity of labeled data and the evolving tactics of malicious actors. In this paper, we propose a novel Self-Learning Ensemble-based Illicit account Detection (SLEID) framework to address these challenges. SLEID employs an Isolation Forest for initial outlier detection and a self-training mechanism to iteratively generate pseudo-labels for unlabeled accounts, thereby enhancing detection accuracy. Extensive experiments demonstrate that SLEID significantly outperforms traditional supervised approaches and recent semi-supervised models, achieving superior precision, recall, and F1-scores, particularly in detecting illicit accounts. Compared to state-of-the-art methods, our approach achieves better detection performance while reducing reliance on labeled data. The results affirm SLEID's efficacy as a robust solution for safeguarding the DeFi ecosystem and mitigating risks posed by malicious accounts.

In self-supervised robot learning, robots actively explore their environments and generate data by acting on entities in the environment. Therefore, an exploration policy is desired that ensures sample efficiency to minimize robot execution costs while still providing accurate learning. For this purpose, the robotic community has adopted Intrinsic Motivation (IM)-based approaches such as Learning Progress (LP). On the machine learning front, Active Learning (AL) has been used successfully, especially for classification tasks. In this work, we develop a novel AL framework geared towards robotics regression tasks, such as action-effect prediction and, more generally, for world model learning, which we call MUSEL - Model Uncertainty for Sample Efficient Learning. MUSEL aims to extract model uncertainty from the total uncertainty estimate given by a suitable learning engine by making use of earning progress and input diversity and use it to improve sample efficiency beyond the state-of-the-art action-effect prediction methods. We demonstrate the feasibility of our model by using a Stochastic Variational Gaussian Process (SVGP) as the learning engine and testing the system on a set of robotic experiments in simulation. The efficacy of MUSEL is demonstrated by comparing its performance to standard methods used in robot action-effect learning. In a robotic tabletop environment in which a robot manipulator is tasked with learning the effect of its actions, the experiments show that MUSEL facilitates higher accuracy in learning action effects while ensuring sample efficiency.

This study proposes an automated data mining framework based on autoencoders and experimentally verifies its effectiveness in feature extraction and data dimensionality reduction. Through the encoding-decoding structure, the autoencoder can capture the data's potential characteristics and achieve noise reduction and anomaly detection, providing an efficient and stable solution for the data mining process. The experiment compared the performance of the autoencoder with traditional dimensionality reduction methods (such as PCA, FA, T-SNE, and UMAP). The results showed that the autoencoder performed best in terms of reconstruction error and root mean square error and could better retain data structure and enhance the generalization ability of the model. The autoencoder-based framework not only reduces manual intervention but also significantly improves the automation of data processing. In the future, with the advancement of deep learning and big data technology, the autoencoder method combined with a generative adversarial network (GAN) or graph neural network (GNN) is expected to be more widely used in the fields of complex data processing, real-time data analysis and intelligent decision-making.