Materials
AirCast: Improving Air Pollution Forecasting Through Multi-Variable Data Alignment
Nedungadi, Vishal, Munir, Muhammad Akhtar, Rußwurm, Marc, Sarafian, Ron, Athanasiadis, Ioannis N., Rudich, Yinon, Khan, Fahad Shahbaz, Khan, Salman
Air pollution remains a leading global health risk, exacerbated by rapid industrialization and urbanization, contributing significantly to morbidity and mortality rates. In this paper, we introduce AirCast, a novel multi-variable air pollution forecasting model, by combining weather and air quality variables. AirCast employs a multi-task head architecture that simultaneously forecasts atmospheric conditions and pollutant concentrations, improving its understanding of how weather patterns affect air quality. Predicting extreme pollution events is challenging due to their rare occurrence in historic data, resulting in a heavy-tailed distribution of pollution levels. To address this, we propose a novel Frequency-weighted Mean Absolute Error (fMAE) loss, adapted from the class-balanced loss for regression tasks. Informed from domain knowledge, we investigate the selection of key variables known to influence pollution levels. Additionally, we align existing weather and chemical datasets across spatial and temporal dimensions. AirCast's integrated approach, combining multi-task learning, frequency weighted loss and domain informed variable selection, enables more accurate pollution forecasts. Our source code and models are made public here (https://github.com/vishalned/AirCast.git)
corobos: A Design for Mobile Robots Enabling Cooperative Transitions between Table and Wall Surfaces
Han, Changyo, Nakagawa, Yosuke, Naemura, Takeshi
Swarm User Interfaces allow dynamic arrangement of user environments through the use of multiple mobile robots, but their operational range is typically confined to a single plane due to constraints imposed by their two-wheel propulsion systems. We present corobos, a proof-of-concept design that enables these robots to cooperatively transition between table (horizontal) and wall (vertical) surfaces seamlessly, without human intervention. Each robot is equipped with a uniquely designed slope structure that facilitates smooth rotation when another robot pushes it toward a target surface. Notably, this design relies solely on passive mechanical elements, eliminating the need for additional active electrical components. We investigated the design parameters of this structure and evaluated its transition success rate through experiments. Furthermore, we demonstrate various application examples to showcase the potential of corobos in enhancing user environments.
An Explainable AI Model for Binary LJ Fluids
Hashmi, Israrul H, Karmakar, Rahul, Maniteja, Marripelli, Ayush, Kumar, Patra, Tarak K.
Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact based on the LJ potential, exhibit rich phase behavior and provide valuable insights of complex fluid mixtures. Here we report the construction and utility of an artificial intelligence (AI) model for binary LJ fluids, focusing on their effectiveness in predicting radial distribution functions (RDFs) across a range of conditions. The RDFs of a binary mixture with varying compositions and temperatures are collected from molecular dynamics (MD) simulations to establish and validate the AI model. In this AI pipeline, RDFs are discretized in order to reduce the output dimension of the model. This, in turn, improves the efficacy, and reduce the complexity of an AI RDF model. The model is shown to predict RDFs for many unknown mixtures very accurately, especially outside the training temperature range. Our analysis suggests that the particle size ratio has a higher order impact on the microstructure of a binary mixture. We also highlight the areas where the fidelity of the AI model is low when encountering new regimes with different underlying physics.
Convolutional neural networks for mineral prospecting through alteration mapping with remote sensing data
Farahbakhsh, Ehsan, Goel, Dakshi, Pimparkar, Dhiraj, Muller, R. Dietmar, Chandra, Rohitash
Traditional geological mapping methods, which rely on field observations and rock sample analysis, are ine fficient for continuous spatial mapping of geological features such as alteration zones. Deep learning models such as convolutional neural networks (CNNs) have ushered in a transformative era in remote sensing data analysis. CNNs excel in automatically extracting features from image data for classification and regression problems. CNNs have the ability to pinpoint specific mineralogical changes attributed to mineralisation processes by discerning subtle features within remote sensing data. Our methodology involves model training using two distinct sets of training samples generated through ground truth data and a fully automated approach through selective principal component analysis (PCA). We also compare CNNs with conventional machine learning models, including k-nearest neighbours, support vector machines, and multilayer perceptron. Our findings indicate that training with a ground truth-based dataset produces more reliable alteration maps. Additionally, we find that CNNs perform slightly better when compared to conventional machine learning models, which further demonstrates the ability of CNNs to capture spatial patterns in remote sensing data e ffectively. We find that Landsat 9 surpasses Landsat 8 in mapping iron oxide areas when employing the CNNs model trained with ground truth data obtained by field surveys. We also observe that using ASTER data with the CNNs model trained on the ground truth-based dataset produces the most accurate maps for two other important types of alteration zones, argillic and propylitic. This underscores the utility of CNNs in enhancing the e fficiency and precision of geological mapping, particularly in discerning subtle alterations indicative of mineralisation processes, especially those associated with critical metal resources. Introduction Geological maps are traditionally crafted through ground surveys and founded on field observations. They frequently incur inevitable errors due to the lack of spatial continuity of the field observations, thus yielding inaccurate representations (Campbell et al., 2005). Recognising these limitations, geologists have been prompted to seek innovative approaches and e fficient methodologies to accurately map geological features, particularly alteration zones (Kesler, 2007; McCuaig et al., 2010). The utilisation of remote sensing data for alteration mapping emerges as a pivotal technique in regional mineral exploration, enabling the precise spatial identification of alteration zones associated with mineralisation processes (Mohamed et al., 2021).
Physics- and data-driven Active Learning of neural network representations for free energy functions of materials from statistical mechanics
Holber, Jamie, Garikipati, Krishna
As is now well understood, well trained ML model can provide insight to unlabeled or out of network data, without having to do time intensive experiments or use computationally expensive forward models. Our work is motivated by the continuum-scale modeling of materials physics, specifically using phase field methods to understand the phase dynamics and degradation effects of battery materials. Predictive phase field modeling of these processes relies on an accurate representation of the free energy density function. Historically, these free energies have been phenomenologically based which often can miss detailed physics such as high order interactions and complex phase dynamics needed to match with and explain experiments. With this background, we aimed to develop a framework enabling the creation of an atomistically informed free energy representation. The free energy densities can have compositions, order parameters, strains and temperature as arguments, attaining complex forms in the associated high-dimensional spaces. Therefore, we have employed ML models-specifically neural networks-in workflows that bridge first principles statistical mechanics and continuum scale models to represent the free energy density [4]. As an overview, our workflow uses density functional theory (DFT)-informed Monte Carlo (MC) to yield training data on generalized order parameter ηand chemical potentials µpairs.
Design of a low-cost and lightweight 6 DoF bimanual arm for dynamic and contact-rich manipulation
Kim, Jaehyung, Kim, Jiho, Lee, Dongryung, Jang, Yujin, Kim, Beomjoon
--Dynamic and contact-rich object manipulation, such as striking, snatching, or hammering, remains challenging for robotic systems due to hardware limitations. Most existing robots are constrained by high-inertia design, limited compliance, and reliance on expensive torque sensors. T o address this, we introduce ARMADA (Affordable Robot for Manipulation and Dynamic Actions), a 6 degrees-of-freedom bimanual robot designed for dynamic manipulation research. ARMADA combines low-inertia, back-drivable actuators with a lightweight design, using readily available components and 3D-printed links for ease of assembly in research labs. The entire system, including both arms, is built for just $6,100. Each arm achieves speeds up to 6.16m/s, almost twice that of most collaborative robots, with a comparable payload of 2.5kg. We demonstrate ARMADA can perform dynamic manipulation like snatching, hammering, and bimanual throwing in real-world environments. We also showcase its effectiveness in reinforcement learning (RL) by training a non-prehensile manipulation policy in simulation and transferring it zero-shot to the real world, as well as human motion shadowing for dynamic bimanual object throwing. ARMADA is fully open-sourced with detailed assembly instructions, CAD models, URDFs, simulation, and learning codes. We highly recommend viewing the supplementary video at https://sites.google.com/view/im2-humanoid-arm. I NTRODUCTION Humans use a rich set of action repertoire to manipulate objects: we not only pick-and-place objects but also toss laundry, slide a box, snatch a pen, hammer a nail, otherwise arXiv:2502.16908v1 In contrast, most manipulators today are limited to picking, where a robot simply grasps an object to resist the frictional force. While kinematic pick-and-place is sufficient for static, controlled tasks, dynamic manipulation is necessary for building an effective general-purpose robot.
Forecasting Rare Language Model Behaviors
Jones, Erik, Tong, Meg, Mu, Jesse, Mahfoud, Mohammed, Leike, Jan, Grosse, Roger, Kaplan, Jared, Fithian, William, Perez, Ethan, Sharma, Mrinank
Standard language model evaluations can fail to capture risks that emerge only at deployment scale. For example, a model may produce safe responses during a small-scale beta test, yet reveal dangerous information when processing billions of requests at deployment. To remedy this, we introduce a method to forecast potential risks across orders of magnitude more queries than we test during evaluation. We make forecasts by studying each query's elicitation probability -- the probability the query produces a target behavior -- and demonstrate that the largest observed elicitation probabilities predictably scale with the number of queries. We find that our forecasts can predict the emergence of diverse undesirable behaviors -- such as assisting users with dangerous chemical synthesis or taking power-seeking actions -- across up to three orders of magnitude of query volume. Our work enables model developers to proactively anticipate and patch rare failures before they manifest during large-scale deployments.
A new framework for X-ray absorption spectroscopy data analysis based on machine learning: XASDAML
Han, Xue, Yao, Haodong, Zhan, Fei, Song, Xueqi, Zhao, Junfang, Zhao, Haifeng
X-ray absorption spectroscopy (XAS) is a powerful technique to probe the electronic and structural properties of materials. With the rapid growth in both the volume and complexity of XAS datasets driven by advancements in synchrotron radiation facilities, there is an increasing demand for advanced computational tools capable of efficiently analyzing large-scale data. To address these needs, we introduce XASDAML,a flexible, machine learning based framework that integrates the entire data-processing workflow-including dataset construction for spectra and structural descriptors, data filtering, ML modeling, prediction, and model evaluation-into a unified platform. Additionally, it supports comprehensive statistical analysis, leveraging methods such as principal component analysis and clustering to reveal potential patterns and relationships within large datasets. Each module operates independently, allowing users to modify or upgrade modules in response to evolving research needs or technological advances. Moreover, the platform provides a user-friendly interface via Jupyter Notebook, making it accessible to researchers at varying levels of expertise. The versatility and effectiveness of XASDAML are exemplified by its application to a copper dataset, where it efficiently manages large and complex data, supports both supervised and unsupervised machine learning models, provides comprehensive statistics for structural descriptors, generates spectral plots, and accurately predicts coordination numbers and bond lengths. Furthermore, the platform streamlining the integration of XAS with machine learning and lowering the barriers to entry for new users.
Geometric Kolmogorov-Arnold Superposition Theorem
Alesiani, Francesco, Maruyama, Takashi, Christiansen, Henrik, Zaverkin, Viktor
The Kolmogorov-Arnold Theorem (KAT), or more generally, the Kolmogorov Superposition Theorem (KST), establishes that any non-linear multivariate function can be exactly represented as a finite superposition of non-linear univariate functions. Unlike the universal approximation theorem, which provides only an approximate representation without guaranteeing a fixed network size, KST offers a theoretically exact decomposition. The Kolmogorov-Arnold Network (KAN) was introduced as a trainable model to implement KAT, and recent advancements have adapted KAN using concepts from modern neural networks. However, KAN struggles to effectively model physical systems that require inherent equivariance or invariance to $E(3)$ transformations, a key property for many scientific and engineering applications. In this work, we propose a novel extension of KAT and KAN to incorporate equivariance and invariance over $O(n)$ group actions, enabling accurate and efficient modeling of these systems. Our approach provides a unified approach that bridges the gap between mathematical theory and practical architectures for physical systems, expanding the applicability of KAN to a broader class of problems.
A Review of Artificial Intelligence Impacting Statistical Process Monitoring and Future Directions
Chang, Shing I, Ghafariasl, Parviz
It has been 100 years since statistical process control (SPC) or statistical process monitoring (SPM) was first introduced for production processes and later applied to service, healthcare, and other industries. The techniques applied to SPM applications are mostly statistically oriented. Recent advances in Artificial Intelligence (AI) have reinvigorated the imagination of adopting AI for SPM applications. This manuscript begins with a concise review of the historical development of the statistically based SPM methods. Next, this manuscript explores AI and Machine Learning (ML) algorithms and methods applied in various SPM applications, addressing quality characteristics of univariate, multivariate, profile, and image. These AI methods can be classified into the following categories: classification, pattern recognition, time series applications, and generative AI. Specifically, different kinds of neural networks, such as artificial neural networks (ANN), convolutional neural networks (CNN), recurrent neural networks (RNN), and generative adversarial networks (GAN), are among the most implemented AI methods impacting SPM. Finally, this manuscript outlines a couple of future directions that harness the potential of the Large Multimodal Model (LMM) for advancing SPM research and applications in complex systems. The ultimate objective is to transform statistical process monitoring (SPM) into smart process control (SMPC), where corrective actions are autonomously implemented to either prevent quality issues or restore process performance.