Existing text simplification or paraphrase datasets mainly focus on sentence-level text generation in a general domain. These datasets are typically developed without using domain knowledge. In this paper, we release a novel dataset, VTechAGP, which is the first academic-to-general-audience text paraphrase dataset consisting of 4,938 document-level these and dissertation academic and general-audience abstract pairs from 8 colleges authored over 25 years. We also propose a novel dynamic soft prompt generative language model, DSPT5. For training, we leverage a contrastive-generative loss function to learn the keyword vectors in the dynamic prompt. For inference, we adopt a crowd-sampling decoding strategy at both semantic and structural levels to further select the best output candidate. We evaluate DSPT5 and various state-of-the-art large language models (LLMs) from multiple perspectives. Results demonstrate that the SOTA LLMs does not provide satisfactory outcomes, while the lightweight DSPT5 can achieve competitive results. To the best of our knowledge, we are the first to build a benchmark dataset and solutions for academic-to-general-audience text paraphrase dataset.

Accurate, efficient, and robust state estimation is more important than ever in robotics as the variety of platforms and complexity of tasks continue to grow. Historically, discrete-time filters and smoothers have been the dominant approach, in which the estimated variables are states at discrete sample times. The paradigm of continuous-time state estimation proposes an alternative strategy by estimating variables that express the state as a continuous function of time, which can be evaluated at any query time. Not only can this benefit downstream tasks such as planning and control, but it also significantly increases estimator performance and flexibility, as well as reduces sensor preprocessing and interfacing complexity. Despite this, continuous-time methods remain underutilized, potentially because they are less well-known within robotics. To remedy this, this work presents a unifying formulation of these methods and the most exhaustive literature review to date, systematically categorizing prior work by methodology, application, state variables, historical context, and theoretical contribution to the field. By surveying splines and Gaussian processes together and contextualizing works from other research domains, this work identifies and analyzes open problems in continuous-time state estimation and suggests new research directions.

This paper presents a novel method for mapping spectral features of the Moon using machine learning-based clustering of hyperspectral data from the Moon Mineral Mapper (M3) imaging spectrometer. The method uses a convolutional variational autoencoder to reduce the dimensionality of the spectral data and extract features of the spectra. Then, a k-means algorithm is applied to cluster the latent variables into five distinct groups, corresponding to dominant spectral features, which are related to the mineral composition of the Moon's surface. The resulting global spectral cluster map shows the distribution of the five clusters on the Moon, which consist of a mixture of, among others, plagioclase, pyroxene, olivine, and Fe-bearing minerals across the Moon's surface. The clusters are compared to the mineral maps from the Kaguya mission, which showed that the locations of the clusters overlap with the locations of high wt% of minerals such as plagioclase, clinopyroxene, and olivine. The paper demonstrates the usefulness of unbiased unsupervised learning for lunar mineral exploration and provides a comprehensive analysis of lunar mineralogy.

Surfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration (CMC) being of major interest. Predictive models for CMC of pure surfactants have been developed based on recent ML methods, however, in practice surfactant mixtures are typically used due to to performance, environmental, and cost reasons. This requires accounting for synergistic/antagonistic interactions between surfactants; however, predictive ML models for a wide spectrum of mixtures are missing so far. Herein, we develop a graph neural network (GNN) framework for surfactant mixtures to predict the temperature-dependent CMC. We collect data for 108 surfactant binary mixtures, to which we add data for pure species from our previous work [Brozos et al. (2024), J. Chem. Theory Comput.]. We then develop and train GNNs and evaluate their accuracy across different prediction test scenarios for binary mixtures relevant to practical applications. The final GNN models demonstrate very high predictive performance when interpolating between different mixture compositions and for new binary mixtures with known species. Extrapolation to binary surfactant mixtures where either one or both surfactant species are not seen before, yields accurate results for the majority of surfactant systems. We further find superior accuracy of the GNN over a semi-empirical model based on activity coefficients, which has been widely used to date. We then explore if GNN models trained solely on binary mixture and pure species data can also accurately predict the CMCs of ternary mixtures. Finally, we experimentally measure the CMC of 4 commercial surfactants that contain up to four species and industrial relevant mixtures and find a very good agreement between measured and predicted CMC values.

The number of people living in urban areas has tripled in the last 50 years, meaning when a major natural disaster such as an earthquake strikes a city, more lives are in danger. Meanwhile, the strength and frequency of extreme weather events has increased--a trend set to continue as the climate warms. That is spurring efforts around the world to develop a new generation of earthquake monitoring and climate forecasting systems to make detecting and responding to disasters quicker, cheaper, and more accurate than ever. On Nov. 6, at the Barcelona Supercomputing Center in Spain, the Global Initiative on Resilience to Natural Hazards through AI Solutions will meet for the first time. The new United Nations initiative aims to guide governments, organizations, and communities in using AI for disaster management.

To understand the system-level interactions between the entities in Carbon Capture, Utilization, and Storage (CCUS), an agent-based foundational modeling tool, CCUS-Agent, is developed for a large-scale study of transportation flows and infrastructure in the United States. Key features of the tool include (i) modular design, (ii) multiple transportation modes, (iii) capabilities for extension, and (iv) testing against various system components and networks of small and large sizes. Five matching algorithms for CO2 supply agents (e.g., powerplants and industrial facilities) and demand agents (e.g., storage and utilization sites) are explored: Most Profitable First Year (MPFY), Most Profitable All Years (MPAY), Shortest Total Distance First Year (SDFY), Shortest Total Distance All Years (SDAY), and Shortest distance to long-haul transport All Years (ACAY). Before matching, the supply agent, demand agent, and route must be available, and the connection must be profitable. A profitable connection means the supply agent portion of revenue from the 45Q tax credit must cover the supply agent costs and all transportation costs, while the demand agent revenue portion must cover all demand agent costs. A case study employing over 5,500 supply and demand agents and multimodal CCUS transportation infrastructure in the contiguous United States is conducted. The results suggest that it is possible to capture over 9 billion tonnes (GT) of CO2 from 2025 to 2043, which will increase significantly to 22 GT if the capture costs are reduced by 40%. The MPFY and SDFY algorithms capture more CO2 earlier in the time horizon, while the MPAY and SDAY algorithms capture more later in the time horizon.

This study proposes a modularized deep learning-based loading protocol for optimal parameter estimation of Bouc-Wen (BW) class models. The protocol consists of two key components: optimal loading history construction and CNN-based rapid parameter estimation. Each component is decomposed into independent sub-modules tailored to distinct hysteretic behaviors-basic hysteresis, structural degradation, and pinching effect-making the protocol adaptable to diverse hysteresis models. Three independent CNN architectures are developed to capture the path-dependent nature of these hysteretic behaviors. By training these CNN architectures on diverse loading histories, minimal loading sequences, termed \textit{loading history modules}, are identified and then combined to construct an optimal loading history. The three CNN models, trained on the respective loading history modules, serve as rapid parameter estimators. Numerical evaluation of the protocol, including nonlinear time history analysis of a 3-story steel moment frame and fragility curve construction for a 3-story reinforced concrete frame, demonstrates that the proposed protocol significantly reduces total analysis time while maintaining or improving estimation accuracy. The proposed protocol can be extended to other hysteresis models, suggesting a systematic approach for identifying general hysteresis models.

We propose an entropy-stable conservative flux form neural network (CFN) that integrates classical numerical conservation laws into a data-driven framework using the entropy-stable, second-order, and non-oscillatory Kurganov-Tadmor (KT) scheme. The proposed entropy-stable CFN uses slope limiting as a denoising mechanism, ensuring accurate predictions in both noisy and sparse observation environments, as well as in both smooth and discontinuous regions. Numerical experiments demonstrate that the entropy-stable CFN achieves both stability and conservation while maintaining accuracy over extended time domains. Furthermore, it successfully predicts shock propagation speeds in long-term simulations, {\it without} oracle knowledge of later-time profiles in the training data.

Generative deep learning has become pivotal in molecular design for drug discovery and materials science. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them using reinforcement learning on specific objectives. However, string-based models face challenges in ensuring chemical validity and enforcing structural constraints like the presence of specific substructures. We propose to instead combine graph-based molecular representations, which can naturally ensure chemical validity, with transformer architectures, which are highly expressive and capable of modeling long-range dependencies between atoms. Our approach iteratively modifies a molecular graph by adding atoms and bonds, which ensures chemical validity and facilitates the incorporation of structural constraints. We present GraphXForm, a decoder-only graph transformer architecture, which is pretrained on existing compounds and then fine-tuned using a new training algorithm that combines elements of the deep cross-entropy method with self-improvement learning from language modeling, allowing stable fine-tuning of deep transformers with many layers. We evaluate GraphXForm on two solvent design tasks for liquid-liquid extraction, showing that it outperforms four state-of-the-art molecular design techniques, while it can flexibly enforce structural constraints or initiate the design from existing molecular structures.

Molecular dynamics simulations are crucial for understanding complex physical, chemical, and biological processes at the atomic level. However, accurately capturing interactions across multiple spatial and temporal scales remains a significant challenge. We present a novel framework that jointly models spatial and temporal multiscale interactions in molecular dynamics. Our approach leverages Graph Fourier Transforms to decompose molecular structures into different spatial scales and employs Neural Ordinary Differential Equations to model the temporal dynamics in a curated manner influenced by the spatial modes. We evaluate our model on the MD17 dataset, demonstrating consistent performance improvements over state-of-the-art baselines across multiple molecules, particularly under challenging conditions such as irregular timestep sampling and long-term prediction horizons. Ablation studies confirm the significant contributions of both spatial and temporal multiscale modeling components.