Thus, the multiplicity of the optimal policies does not break the assumption. A.2 Omitted Algorithms Algorithm 4 Model-Free Sampling Routine Require: In this section, our main goal is to prove Theorem 3.1. The proofs of the supporting lemmas are postponed to Appendix B.1. The regret decomposition in [HZG21], gives us that 15 Lemma B.1. The following lemma resembles Lemma 6.3 [HZG21].

Accurately identifying gas mixtures and estimating their concentrations are crucial across various industrial applications using gas sensor arrays. However, existing models face challenges in generalizing across heterogeneous datasets, which limits their scalability and practical applicability. To address this problem, this study develops two novel deep-learning models that integrate temporal graph structures for enhanced performance: a Graph-Enhanced Capsule Network (GraphCapsNet) employing dynamic routing for gas mixture classification and a Graph-Enhanced Attention Network (GraphANet) leveraging self-attention for concentration estimation. Both models were validated on datasets from the University of California, Irvine (UCI) Machine Learning Repository and a custom dataset, demonstrating superior performance in gas mixture identification and concentration estimation compared to recent models. In classification tasks, GraphCapsNet achieved over 98.00% accuracy across multiple datasets, while in concentration estimation, GraphANet attained an R2 score exceeding 0.96 across various gas components. Both GraphCapsNet and GraphANet exhibited significantly higher accuracy and stability, positioning them as promising solutions for scalable gas analysis in industrial settings.

Bitumen extraction for the production of synthetic crude oil in Canada's Athabasca Oil Sands industry has recently come under spotlight for being a significant source of greenhouse gas emission. A major cause of concern is methane, a greenhouse gas produced by the anaerobic biodegradation of hydrocarbons in oil sands residues, or tailings, stored in settle basins commonly known as oil sands tailing ponds. In order to determine the methane emitting potential of these tailing ponds and have future methane projections, we use real-time weather data, mechanistic models developed from laboratory controlled experiments, and industrial reports to train a physics constrained machine learning model. Our trained model can successfully identify the directions of active ponds and estimate their emission levels, which are generally hard to obtain due to data sampling restrictions. We found that each active oil sands tailing pond could emit between 950 to 1500 tonnes of methane per year, whose environmental impact is equivalent to carbon dioxide emissions from at least 6000 gasoline powered vehicles. Although abandoned ponds are often presumed to have insignificant emissions, our findings indicate that these ponds could become active over time and potentially emit up to 1000 tonnes of methane each year. Taking an average over all datasets that was used in model training, we estimate that emissions around major oil sands regions would need to be reduced by approximately 12% over a year, to reduce the average methane concentrations to 2005 levels.

The contemporary drug design process demands considerable time and resources to develop each new compound entering the market. Generating small molecules is a pivotal aspect of drug discovery, essential for developing innovative pharmaceuticals. Uniqueness, validity, diversity, druglikeliness, synthesizability, and solubility molecular pharmacokinetic properties, however, are yet to be maximized. This work introduces several new generative adversarial network models based on engineering integration of parametrized quantum circuits into known molecular generative adversarial networks. The introduced machine learning models incorporate a new multi-parameter reward function grounded in reinforcement learning principles. Through extensive experimentation on benchmark drug design datasets, QM9 and PC9, the introduced models are shown to outperform scores achieved previously. Most prominently, the new scores indicate an increase of up to 30% in the druglikeness quantitative estimation. The new hybrid quantum machine learning algorithms, as well as the achieved scores of pharmacokinetic properties, contribute to the development of fast and accurate drug discovery processes.

The environmental impacts of global warming driven by methane (CH4) emissions have catalyzed significant research initiatives in developing novel technologies that enable proactive and rapid detection of CH4. Several data-driven machine learning (ML) models were tested to determine how well they identified fugitive CH4 and its related intensity in the affected areas. Various meteorological characteristics, including wind speed, temperature, pressure, relative humidity, water vapor, and heat flux, were included in the simulation. We used the ensemble learning method to determine the best-performing weighted ensemble ML models built upon several weaker lower-layer ML models to (i) detect the presence of CH4 as a classification problem and (ii) predict the intensity of CH4 as a regression problem.

Methane (CH$_4$) is the chief contributor to global climate change. Recent Airborne Visible-Infrared Imaging Spectrometer-Next Generation (AVIRIS-NG) has been very useful in quantitative mapping of methane emissions. Existing methods for analyzing this data are sensitive to local terrain conditions, often require manual inspection from domain experts, prone to significant error and hence are not scalable. To address these challenges, we propose a novel end-to-end spectral absorption wavelength aware transformer network, MethaneMapper, to detect and quantify the emissions. MethaneMapper introduces two novel modules that help to locate the most relevant methane plume regions in the spectral domain and uses them to localize these accurately. Thorough evaluation shows that MethaneMapper achieves 0.63 mAP in detection and reduces the model size (by 5x) compared to the current state of the art. In addition, we also introduce a large-scale dataset of methane plume segmentation mask for over 1200 AVIRIS-NG flight lines from 2015-2022. It contains over 4000 methane plume sites. Our dataset will provide researchers the opportunity to develop and advance new methods for tackling this challenging green-house gas detection problem with significant broader social impact. Dataset and source code are public

We map the surface of Pluto using an unsupervised machine learning technique using the near-infrared observations of the LEISA/Ralph instrument onboard NASA's New Horizons spacecraft. The principal component reduced Gaussian mixture model was implemented to investigate the geographic distribution of the surface units across the dwarf planet. We also present the likelihood of each surface unit at the image pixel level. Average I/F spectra of each unit were analyzed -- in terms of the position and strengths of absorption bands of abundant volatiles such as N${}_{2}$, CH${}_{4}$, and CO and nonvolatile H${}_{2}$O -- to connect the unit to surface composition, geology, and geographic location. The distribution of surface units shows a latitudinal pattern with distinct surface compositions of volatiles -- consistent with the existing literature. However, previous mapping efforts were based primarily on compositional analysis using spectral indices (indicators) or implementation of complex radiative transfer models, which need (prior) expert knowledge, label data, or optical constants of representative endmembers. We prove that an application of unsupervised learning in this instance renders a satisfactory result in mapping the spatial distribution of ice compositions without any prior information or label data. Thus, such an application is specifically advantageous for a planetary surface mapping when label data are poorly constrained or completely unknown, because an understanding of surface material distribution is vital for volatile transport modeling at the planetary scale. We emphasize that the unsupervised learning used in this study has wide applicability and can be expanded to other planetary bodies of the Solar System for mapping surface material distribution.