The development of artificial intelligence (AI) techniques has brought revolutionary changes across various realms. In particular, the use of AI-assisted methods to accelerate chemical research has become a popular and rapidly growing trend, leading to numerous groundbreaking works. In this paper, we provide a comprehensive review of current AI techniques in chemistry from a computational perspective, considering various aspects in the design of methods. We begin by discussing the characteristics of data from diverse sources, followed by an overview of various representation methods. Next, we review existing models for several topical tasks in the field, and conclude by highlighting some key challenges that warrant further attention.

Physics-guided machine learning (PGML) has become a prevalent approach in studying scientific systems due to its ability to integrate scientific theories for enhancing machine learning (ML) models. However, most PGML approaches are tailored to isolated and relatively simple tasks, which limits their applicability to complex systems involving multiple interacting processes and numerous influencing features. In this paper, we propose a P hysics-G uided Foundation Model (PGFM) that combines pre-trained ML models and physics-based models and leverages their complementary strengths to improve the modeling of multiple coupled processes. To effectively conduct pre-training, we construct a simulated environmental system that encompasses a wide range of influencing features and various simulated variables generated by physics-based models. The model is pre-trained in this system to adaptively select important feature interactions guided by multi-task objectives. We then fine-tune the model for each specific task using true observations, while maintaining consistency with established physical theories, such as the principles of mass and energy conservation. We demonstrate the effectiveness of this methodology in modeling water temperature and dissolved oxygen dynamics in real-world lakes. The proposed PGFM is also broadly applicable to a range of scientific fields where physics-based models are being used.

Blind source separation problems are difficult because they are inherently unidentifiable, yet the entire goal is to identify meaningful sources. We introduce a way of incorporating domain knowledge into this problem, called signal aggregate constraints (SACs). SACs encourage the total signal for each of the unknown sources to be close to a specified value. This is based on the observation that the total signal often varies widely across the unknown sources, and we often have a good idea of what total values to expect. We incorporate SACs into an additive factorial hidden Markov model (AFHMM) to formulate the energy disaggregation problems where only one mixture signal is assumed to be observed. A convex quadratic program for approximate inference is employed for recovering those source signals. On a real-world energy disaggregation data set, we show that the use of SACs dramatically improves the original AFHMM, and significantly improves over a recent state-of-the-art approach.

Magnetic data inversion is an important tool in geophysics, used to infer subsurface magnetic susceptibility distributions from surface magnetic field measurements. This inverse problem is inherently ill-posed, characterized by non-unique solutions, depth ambiguity, and sensitivity to noise. Traditional inversion approaches rely on predefined regularization techniques to stabilize solutions, limiting their adaptability to complex or diverse geological scenarios. In this study, we propose an approach that integrates variable dictionary learning and scale-space methods to address these challenges. Our method employs learned dictionaries, allowing for adaptive representation of complex subsurface features that are difficult to capture with predefined bases. Additionally, we extend classical variational inversion by incorporating multi-scale representations through a scale-space framework, enabling the progressive introduction of structural detail while mitigating overfitting. We implement both fixed and dynamic dictionary learning techniques, with the latter introducing iteration-dependent dictionaries for enhanced flexibility. Using a synthetic dataset to simulate geological scenarios, we demonstrate significant improvements in reconstruction accuracy and robustness compared to conventional variational and dictionary-based methods. Our results highlight the potential of learned dictionaries, especially when coupled with scale-space dynamics, to improve model recovery and noise handling. These findings underscore the promise of our data-driven approach for advance magnetic data inversion and its applications in geophysical exploration, environmental assessment, and mineral prospecting.

We propose a real-time implementable motion planning technique for cooperative object transportation by nonholonomic mobile manipulator robots (MMRs) in an environment with static and dynamic obstacles. The proposed motion planning technique works in two steps. A novel visibility vertices-based path planning algorithm computes a global piece-wise linear path between the start and the goal location in the presence of static obstacles offline. It defines the static obstacle free space around the path with a set of convex polygons for the online motion planner. We employ a Nonliner Model Predictive Control (NMPC) based online motion planning technique for nonholonomic MMRs that jointly plans for the mobile base and the manipulators arm. It efficiently utilizes the locomotion capability of the mobile base and the manipulation capability of the arm. The motion planner plans feasible motion for the MMRs and generates trajectory for object transportation considering the kinodynamic constraints and the static and dynamic obstacles. The efficiency of our approach is validated by numerical simulation and hardware experiments in varied environments.

The theory of homogenization provides a systematic approach to the derivation of macroscale constitutive laws, obviating the need to repeatedly resolve complex microstructure. However, the unit cell problem that defines the constitutive model is typically not amenable to explicit evaluation. It is therefore of interest to learn constitutive models from data generated by the unit cell problem. Many viscoelastic and elastoviscoplastic materials are characterized by memory-dependent constitutive laws. In order to amortize the computational investment in finding such memory-dependent constitutive laws, it is desirable to learn their dependence on the material microstructure. While prior work has addressed learning memory dependence and material dependence separately, their joint learning has not been considered. This paper focuses on the joint learning problem and proposes a novel neural operator framework to address it. In order to provide firm foundations, the homogenization problem for linear Kelvin-Voigt viscoelastic materials is studied. The theoretical properties of the cell problem in this Kelvin-Voigt setting are used to motivate the proposed general neural operator framework; these theoretical properties are also used to prove a universal approximation theorem for the learned macroscale constitutive model. This formulation of learnable constitutive models is then deployed beyond the Kelvin-Voigt setting. Numerical experiments are presented showing that the resulting data-driven methodology accurately learns history- and microstructure-dependent linear viscoelastic and nonlinear elastoviscoplastic constitutive models, and numerical results also demonstrate that the resulting constitutive models can be deployed in macroscale simulation of material deformation.

Gas leaks and arc discharges present significant risks in industrial environments, requiring robust detection systems to ensure safety and operational efficiency. Inspired by human protocols that combine visual identification with acoustic verification, this study proposes a deep learning-based robotic system for autonomously detecting and classifying gas leaks and arc discharges in manufacturing settings. The system is designed to execute all experimental tasks entirely onboard the robot. Utilizing a 112-channel acoustic camera operating at a 96 kHz sampling rate to capture ultrasonic frequencies, the system processes real-world datasets recorded in diverse industrial scenarios. These datasets include multiple gas leak configurations (e.g., pinhole, open end) and partial discharge types (Corona, Surface, Floating) under varying environmental noise conditions. Proposed system integrates visual detection and a beamforming-enhanced acoustic analysis pipeline. Signals are transformed using STFT and refined through Gamma Correction, enabling robust feature extraction. An Inception-inspired CNN further classifies hazards, achieving 99% gas leak detection accuracy. The system not only detects individual hazard sources but also enhances classification reliability by fusing multi-modal data from both vision and acoustic sensors. When tested in reverberation and noise-augmented environments, the system outperformed conventional models by up to 44%p, with experimental tasks meticulously designed to ensure fairness and reproducibility. Additionally, the system is optimized for real-time deployment, maintaining an inference time of 2.1 seconds on a mobile robotic platform. By emulating human-like inspection protocols and integrating vision with acoustic modalities, this study presents an effective solution for industrial automation, significantly improving safety and operational reliability.

The world is entering an unprecedented period of critical mineral demand, driven by the global transition to renewable energy technologies and electric vehicles. This transition presents unique challenges in mineral resource development, particularly due to geological uncertainty-a key characteristic that traditional supply chain optimization approaches do not adequately address. To tackle this challenge, we propose a novel application of Partially Observable Markov Decision Processes (POMDPs) that optimizes critical mineral sourcing decisions while explicitly accounting for the dynamic nature of geological uncertainty. Through a case study of the U.S. lithium supply chain, we demonstrate that POMDP-based policies achieve superior outcomes compared to traditional approaches, especially when initial reserve estimates are imperfect. Our framework provides quantitative insights for balancing domestic resource development with international supply diversification, offering policymakers a systematic approach to strategic decision-making in critical mineral supply chains.

In this paper, we use impact-induced acceleration in conjunction with periodic stick-slip to successfully and quickly transport parts vertically against gravity. We show analytically that vertical vibratory transport is more difficult than its horizontal counterpart, and provide guidelines for achieving optimal vertical vibratory transport of a part. Namely, such a system must be capable of quickly realizing high accelerations, as well as supply normal forces at least several times that required for static equilibrium. We also show that for a given maximum acceleration, there is an optimal normal force for transport. To test our analytical guidelines, we built a vibrating surface using flexures and a voice coil actuator that can accelerate a magnetic ram into various materials to generate impacts. The surface was used to transport a part against gravity. Experimentally obtained motion tracking data confirmed the theoretical model. A series of grasping tests with a vibrating-surface equipped parallel jaw gripper confirmed the design guidelines.

In industrial environments, data acquisition accuracy is crucial for process control and optimization. Wireless telemetry has proven to be a valuable tool for improving efficiency in well-testing operations, enabling bidirectional communication and real-time control of downhole tools. However, high sampling frequencies present challenges in telemetry, including data storage, transmission, computational resource consumption, and battery life of wireless devices. This study explores how optimizing data acquisition strategies can reduce aliasing effects and systematic errors while improving sampling rates without compromising measurement accuracy. A reduction of 80% in sampling frequency was achieved without degrading measurement quality, demonstrating the potential for resource optimization in industrial environments.