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.

We present a symmetry adapted residual neural network (SAResNet) diabatization method to construct quasi-diabatic Hamiltonians that accurately represent ab initio adiabatic energies, energy gradients, and nonadiabatic couplings for moderate sized systems. Our symmetry adapted neural network inherits from the pioneering symmetry adapted polynomial and fundamental invariant neural network diabatization methods to exploit the power of neural network along with the transparent symmetry adaptation of polynomial for both symmetric and asymmetric irreducible representations. In addition, our symmetry adaptation provides a unified framework for symmetry adapted polynomial and symmetry adapted neural network, enabling the adoption of the residual neural network architecture, which is a powerful descendant of the pioneering feedforward neural network. Our SAResNet is applied to construct the full 36-dimensional coupled diabatic potential energy surfaces for aniline N-H bond photodissociation, with 2,269 data points and 32,640 trainable parameters and 190 cm-1 root mean square deviation in energy. In addition to the experimentally observed {\pi}{\pi}* and {\pi}Rydberg/{\pi}{\sigma}* states, a higher state (HOMO - 1 {\pi} to Rydberg/{\sigma}* excitation) is found to introduce an induced geometric phase effect thus indirectly participate in the photodissociation process.

Increased population, urbanization, adoption of modern life styles, and congested population structures pose problems of sewage disposal and pollution of surface waters like lakes. Natural water gets polluted because of weathering of rocks, seepage of soils, and mining processes, etc. [1]. Water quality assessment is used to assess the quality of water based on multiple parameters such as temperature, electrical conductivity, nitrate, phosphorus, potassium, dissolved oxygen, etc. Water Quality Index (WQI) aggregates data from these parameters and produces a single numer that is helpful for the water quality assessment [2]. It facilitates a thorough judgment of water conditions in an environment and directs resource management strategies along with the appropriate treatment plan for it [3-5]. Traditionally, WQI is estimated using different mathematical procedures [6], however, recently, Machine Learning (ML) methods are used for its more feasible and costeffective estimation [7]. Because of their robust nature to handle complex data patterns, these methods have become a viable paradigm of improved predictions.