Large Language Models (LLMs) have demonstrated remarkable performance in solving math problems, a hallmark of human intelligence. Despite high success rates on current benchmarks; however, these often feature simple problems with only one or two unknowns, which do not sufficiently challenge their reasoning capacities. This paper introduces a novel benchmark, BeyondX, designed to address these limitations by incorporating problems with multiple unknowns. Recognizing the challenges in proposing multi-unknown problems from scratch, we developed BeyondX using an innovative automated pipeline that progressively increases complexity by expanding the number of unknowns in simpler problems. Empirical study on BeyondX reveals that the performance of existing LLMs, even those fine-tuned specifically on math tasks, significantly decreases as the number of unknowns increases - with a performance drop of up to 70\% observed in GPT-4. To tackle these challenges, we propose the Formulate-and-Solve strategy, a generalized prompting approach that effectively handles problems with an arbitrary number of unknowns. Our findings reveal that this strategy not only enhances LLM performance on the BeyondX benchmark but also provides deeper insights into the computational limits of LLMs when faced with more complex mathematical challenges.

Against the backdrop of the European Union's commitment to achieve climate neutrality by 2050, efforts to improve energy efficiency are being intensified. The manufacturing industry is a key focal point of these endeavors due to its high final electrical energy demand, while simultaneously facing a growing shortage of skilled workers crucial for meeting established goals. Expert systems (ESs) offer the chance to overcome this challenge by automatically identifying potential energy efficiency improvements and thereby playing a significant role in reducing electricity consumption. This paper systematically reviews state-of-the-art approaches of ESs aimed at improving energy efficiency in industry, with a focus on manufacturing. The literature search yields 1692 results, of which 54 articles published between 1987 and 2023 are analyzed in depth. These publications are classified according to the system boundary, manufacturing type, application perspective, application purpose, ES type, and industry. Furthermore, we examine the structure, implementation, utilization, and development of ESs in this context. Through this analysis, the review reveals research gaps, pointing toward promising topics for future research.

The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three general scales of abstractions of what a material is - atomistic, physical, and design. At each, an efficient materials informatics infrastructure is being built from the ground up based on (1) the fundamental understanding of the underlying prior knowledge, including the data, (2) deployment routes that take advantage of it, and (3) pathways to extend it in an autonomous or semi-autonomous fashion, while heavily relying on artificial intelligence (AI) to guide well-established DFT-based ab initio and CALPHAD-based thermodynamic methods. The resulting multi-level discovery infrastructure is highly generalizable as it focuses on encoding problems to solve them easily rather than looking for an existing solution. To showcase it, this dissertation discusses the design of multi-alloy functionally graded materials (FGMs) incorporating ultra-high temperature refractory high entropy alloys (RHEAs) towards gas turbine and jet engine efficiency increase reducing CO2 emissions, as well as hypersonic vehicles. It leverages a new graph representation of underlying mathematical space using a newly developed algorithm based on combinatorics, not subject to many problems troubling the community. Underneath, property models and phase relations are learned from optimized samplings of the largest and highest quality dataset of HEA in the world, called ULTERA. At the atomistic level, a data ecosystem optimized for machine learning (ML) from over 4.5 million relaxed structures, called MPDD, is used to inform experimental observations and improve thermodynamic models by providing stability data enabled by a new efficient featurization framework.

Robotic weed flaming is a new and environmentally friendly approach to weed removal in the agricultural field. Using a mobile manipulator equipped with a flamethrower, we design a new system and algorithm to enable effective weed flaming, which requires robotic manipulation with a soft and deformable end effector, as the thermal coverage of the flame is affected by dynamic or unknown environmental factors such as gravity, wind, atmospheric pressure, fuel tank pressure, and pose of the nozzle. System development includes overall design, hardware integration, and software pipeline. To enable precise weed removal, the greatest challenge is to detect and predict dynamic flame coverage in real time before motion planning, which is quite different from a conventional rigid gripper in grasping or a spray gun in painting. Based on the images from two onboard infrared cameras and the pose information of the flamethrower nozzle on a mobile manipulator, we propose a new dynamic flame coverage model. The flame model uses a center-arc curve with a Gaussian cross-section model to describe the flame coverage in real time. The experiments have demonstrated the working system and shown that our model and algorithm can achieve a mean average precision (mAP) of more than 76\% in the reprojected images during online prediction.

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization of complex multi-metallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we establish an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially new benchmark in electrocatalysts research.

This work presents a fully integrated tree-based combined exploration-planning algorithm: Exploration-RRT (ERRT). The algorithm is focused on providing real-time solutions for local exploration in a fully unknown and unstructured environment while directly incorporating exploratory behavior, robot-safe path planning, and robot actuation into the central problem. ERRT provides a complete sampling and tree-based solution for evaluating "where to go next" by considering a trade-off between maximizing information gain, and minimizing the distances travelled and the robot actuation along the path. The complete scheme is evaluated in extensive simulations, comparisons, as well as real-world field experiments in constrained and narrow subterranean and GPS-denied environments. The framework is fully ROS-integrated, straight-forward to use, and we open-source it at https://github.com/LTU-RAI/ExplorationRRT.

Recent advancements in the realm of deep generative models focus on generating samples that satisfy multiple desired properties. However, prevalent approaches optimize these property functions independently, thus omitting the trade-offs among them. In addition, the property optimization is often improperly integrated into the generative models, resulting in an unnecessary compromise on generation quality (i.e., the quality of generated samples). To address these issues, we formulate a constrained optimization problem. It seeks to optimize generation quality while ensuring that generated samples reside at the Pareto front of multiple property objectives. Such a formulation enables the generation of samples that cannot be further improved simultaneously on the conflicting property functions and preserves good quality of generated samples. Building upon this formulation, we introduce the PaRetO-gUided Diffusion model (PROUD), wherein the gradients in the denoising process are dynamically adjusted to enhance generation quality while the generated samples adhere to Pareto optimality. Experimental evaluations on image generation and protein generation tasks demonstrate that our PROUD consistently maintains superior generation quality while approaching Pareto optimality across multiple property functions compared to various baselines.

This work presents a soft continuum robot (SCR) that can be used as a soft continuum manipulator (SCM) and a soft snake robot (SSR). This is achieved using expanded polyethylene foam (EPE) modules as the soft material. In situations like post-earthquake search operations, these dual-purpose robots could play a vital role. The soft continuum manipulator with a camera attached to the tip can manually search for survivors in the debris. On the other hand, the soft snake robot can be made by attaching an active wheel to the soft continuum manipulator. This mobile robot can reach places humans cannot and gather information about survivors. This work presents the design, fabrication, and experimental validation of the dual soft continuum robot.

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the molecular structure, including the presence or absence of functional groups. Chemists leverage the complementary nature of the different methods to their advantage. However, the lack of a comprehensive multimodal dataset, containing spectra from a variety of spectroscopic techniques, has limited machine-learning approaches mostly to single-modality tasks for predicting molecular structures from spectra. Here we introduce a dataset comprising simulated $^1$H-NMR, $^{13}$C-NMR, HSQC-NMR, Infrared, and Mass spectra (positive and negative ion modes) for 790k molecules extracted from chemical reactions in patent data. This dataset enables the development of foundation models for integrating information from multiple spectroscopic modalities, emulating the approach employed by human experts. Additionally, we provide benchmarks for evaluating single-modality tasks such as structure elucidation, predicting the spectra for a target molecule, and functional group predictions. This dataset has the potential automate structure elucidation, streamlining the molecular discovery pipeline from synthesis to structure determination. The dataset and code for the benchmarks can be found at https://rxn4chemistry.github.io/multimodal-spectroscopic-dataset.

Language-molecule models have emerged as an exciting direction for molecular discovery and understanding. However, training these models is challenging due to the scarcity of molecule-language pair datasets. At this point, datasets have been released which are 1) small and scraped from existing databases, 2) large but noisy and constructed by performing entity linking on the scientific literature, and 3) built by converting property prediction datasets to natural language using templates. In this document, we detail the $\textit{L+M-24}$ dataset, which has been created for the Language + Molecules Workshop shared task at ACL 2024. In particular, $\textit{L+M-24}$ is designed to focus on three key benefits of natural language in molecule design: compositionality, functionality, and abstraction.