Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accuracy but orders-of-magnitude faster, illustrated by ACM Gordon Bell prize (2020) and finalist (2021). State-of-the-art (SOTA) NNQMD model founded on group theory featuring rotational equivariance and local descriptors has provided much higher accuracy and speed than those models, thus named Allegro (meaning fast). On massively parallel supercomputers, however, it suffers a fidelity-scaling problem, where growing number of unphysical predictions of interatomic forces prohibits simulations involving larger numbers of atoms for longer times. Here, we solve this problem by combining the Allegro model with sharpness aware minimization (SAM) for enhancing the robustness of model through improved smoothness of the loss landscape. The resulting Allegro-Legato (meaning fast and "smooth") model was shown to elongate the time-to-failure $t_\textrm{failure}$, without sacrificing computational speed or accuracy. Specifically, Allegro-Legato exhibits much weaker dependence of timei-to-failure on the problem size, $t_{\textrm{failure}} \propto N^{-0.14}$ ($N$ is the number of atoms) compared to the SOTA Allegro model $\left(t_{\textrm{failure}} \propto N^{-0.29}\right)$, i.e., systematically delayed time-to-failure, thus allowing much larger and longer NNQMD simulations without failure. The model also exhibits excellent computational scalability and GPU acceleration on the Polaris supercomputer at Argonne Leadership Computing Facility. Such scalable, accurate, fast and robust NNQMD models will likely find broad applications in NNQMD simulations on emerging exaflop/s computers, with a specific example of accounting for nuclear quantum effects in the dynamics of ammonia.

It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools developed using our proposed machine learning based approaches. Such tools served the purpose of computational estimation and expert systems. This research addresses environmental sustainability in materials science via decision support in agile manufacturing using recycled and reclaimed materials. It is a safe and responsible way to turn a specific waste stream to value-added products. We propose to use data-driven methods in AI by applying machine learning models for predictive analysis to guide decision support in manufacturing. This includes harnessing artificial neural networks to study parameters affecting heat treatment of materials and impacts on their properties; deep learning via advances such as convolutional neural networks to explore grain size detection; and other classifiers such as Random Forests to analyze phrase fraction detection. Results with all these methods seem promising to embark on further work, e.g. ANN yields accuracy around 90\% for predicting micro-structure development as per quench tempering, a heat treatment process. Future work entails several challenges: investigating various computer vision models (VGG, ResNet etc.) to find optimal accuracy, efficiency and robustness adequate for sustainable processes; creating domain-specific tools using machine learning for decision support in agile manufacturing; and assessing impacts on sustainability with metrics incorporating the appropriate use of recycled materials as well as the effectiveness of developed products. Our work makes impacts on green technology for smart manufacturing, and is motivated by related work in the highly interesting realm of AI for materials science.

Swift and significant gains against climate change require the creation of novel, environmentally benign, and energy-efficient materials. One of the richest veins researchers hope to tap in creating such useful compounds is a vast chemical space where molecular combinations that offer remarkable optical, conductive, magnetic, and heat transfer properties await discovery. But finding these new materials has been slow going. "While computational modeling has enabled us to discover and predict properties of new materials much faster than experimentation, these models aren't always trustworthy," says Heather J. Kulik PhD '09, associate professor in the departments of Chemical Engineering and Chemistry. "In order to accelerate computational discovery of materials, we need better methods for removing uncertainty and making our predictions more accurate."

Autonomous navigation of robots in harsh and GPS denied subterranean (SubT) environments with lack of natural or poor illumination is a challenging task that fosters the development of algorithms for pose estimation and mapping. Inspired by the need for real-life deployment of autonomous robots in such environments, this article presents an experimental comparative study of 3D SLAM algorithms. The study focuses on state-of-the-art Lidar SLAM algorithms with open-source implementation that are i) lidar-only like BLAM, LOAM, A-LOAM, ISC-LOAM and hdl graph slam, or ii) lidar-inertial like LeGO-LOAM, Cartographer, LIO-mapping and LIO-SAM. The evaluation of the methods is performed based on a dataset collected from the Boston Dynamics Spot robot equipped with 3D lidar Velodyne Puck Lite and IMU Vectornav VN-100, during a mission in an underground tunnel. In the evaluation process poses and 3D tunnel reconstructions from SLAM algorithms are compared against each other to find methods with most solid performance in terms of pose accuracy and map quality.

Shape displays are a class of haptic devices that enable whole-hand haptic exploration of 3D surfaces. However, their scalability is limited by the mechanical complexity and high cost of traditional actuator arrays. In this paper, we propose using electroadhesive auxetic skins as a strain-limiting layer to create programmable shape change in a continuous ("formable crust") shape display. Auxetic skins are manufactured as flexible printed circuit boards with dielectric-laminated electrodes on each auxetic unit cell (AUC), using monolithic fabrication to lower cost and assembly time. By layering multiple sheets and applying a voltage between electrodes on subsequent layers, electroadhesion locks individual AUCs, achieving a maximum in-plane stiffness variation of 7.6x with a power consumption of 50 uW/AUC. We first characterize an individual AUC and compare results to a kinematic model. We then validate the ability of a 5x5 AUC array to actively modify its own axial and transverse stiffness. Finally, we demonstrate this array in a continuous shape display as a strain-limiting skin to programmatically modulate the shape output of an inflatable LDPE pouch. Integrating electroadhesion with auxetics enables new capabilities for scalable, low-profile, and low-power control of flexible robotic systems.

An almost entirely 3D-printed rocket is ready to blast off from Cape Canaveral, Florida, then head for low Earth orbit. Scheduled for a three-hour launch window that opens at 1 pm Eastern time tomorrow, the inaugural launch of Relativity Space's Terran 1 rocket will constitute a major milestone for the California-based startup, and for expanding the use of 3D printing in the space industry. Relativity and similar companies envision ultimately using the technology to construct tools, spacecraft, and infrastructure while in orbit, on the moon, or on Mars--in those cases, utilizing lunar and Martian dirt for building materials. But first, company engineers want to see how Terran 1 fares on this crucial test flight, an event the company has dubbed "Good Luck, Have Fun." "The number one goal for our rocket is to collect as much data as possible and learn as much as possible from the flight," says senior vice president Josh Brost. He and his colleagues will be closely watching its path through the stratosphere as it reaches a trajectory point called "max q" about a minute after launch, when intense dynamic pressure will put stresses on rocket.

This paper provides the first comprehensive evaluation and analysis of modern (deep-learning) unsupervised anomaly detection methods for chemical process data. We focus on the Tennessee Eastman process dataset, which has been a standard litmus test to benchmark anomaly detection methods for nearly three decades. Our extensive study will facilitate choosing appropriate anomaly detection methods in industrial applications.

We present a framework for learning useful subgoals that support efficient long-term planning to achieve novel goals. At the core of our framework is a collection of rational subgoals (RSGs), which are essentially binary classifiers over the environmental states. RSGs can be learned from weakly-annotated data, in the form of unsegmented demonstration trajectories, paired with abstract task descriptions, which are composed of terms initially unknown to the agent (e.g., collect-wood then craft-boat then go-across-river). Our framework also discovers dependencies between RSGs, e.g., the task collect-wood is a helpful subgoal for the task craft-boat. Given a goal description, the learned subgoals and the derived dependencies facilitate off-the-shelf planning algorithms, such as A* and RRT, by setting helpful subgoals as waypoints to the planner, which significantly improves performance-time efficiency.

CatAlyst uses generative models to help workers' progress by influencing their task engagement instead of directly contributing to their task outputs. It prompts distracted workers to resume their tasks by generating a continuation of their work and presenting it as an intervention that is more context-aware than conventional (predetermined) feedback. The prompt can function by drawing their interest and lowering the hurdle for resumption even when the generated continuation is insufficient to substitute their work, while recent human-AI collaboration research aiming at work substitution depends on a stable high accuracy. This frees CatAlyst from domain-specific model-tuning and makes it applicable to various tasks. Our studies involving writing and slide-editing tasks demonstrated CatAlyst's effectiveness in helping workers swiftly resume tasks with a lowered cognitive load. The results suggest a new form of human-AI collaboration where large generative models publicly available but imperfect for each individual domain can contribute to workers' digital well-being.

Climate change, increase in world population and the war in Ukraine have led nations such as the UK to put a larger focus on food security, while simultaneously trying to halt declines in biodiversity and reduce risks to human health posed by chemically-reliant farming practices. Achieving these goals simultaneously will require novel approaches and accelerating the deployment of Agri-Robotics from the lab and into the field. In this paper we describe the ARWAC robot platform for mechanical weeding. We explain why the mechanical weeding approach is beneficial compared to the use of pesticides for removing weeds from crop fields. Thereafter, we present the system design and processing pipeline for generating a course of action for the robot to follow, such that it removes as many weeds as possible. Finally, we end by proposing a trust-based ladder of autonomy that will be used, based on the users' confidence in the robot system.