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A Machine Learning and Quantum Chemistry Approach for Identifying Prebiotic Molecules in the Interstellar Medium
No full textThe discovery of molecules in the interstellar medium (ISM) plays a key role in understanding prebiotic chemistry. Relatively few (∼250) molecules have been confirmed in the ISM, and detecting additional species is crucial for expanding our knowledge of astrochemical processes. We present a strategy for predicting possible prebiotic molecules in the ISM that combines machine learning and high-accuracy quantum chemistry calculations. Using a reaction dataset of over 153,000 possible combinations of known interstellar molecules, we applied a machine learning model to estimate reaction energy barriers and identify those with low or zero barriers that are most likely to occur in the ISM. From this screening process, 24 molecules were identified, five of which have already been observed in interstellar space. For the remaining 19 molecules, we conducted density functional theory (DFT) and coupled cluster theory calculations to determine the most stable conformers, spectroscopic parameters, and predict their detectability through spectroscopy. We present data to guide future observational searches for new interstellar species, contributing to the ongoing exploration of complex organic molecules in space and their potential role in prebiotic chemistry
Unlocking Augmented Reality Learning Design Based on Evidence From Empirical Cognitive Load Studies—A Systematic Literature Review
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The MIP workshop 2023 computational competition on reoptimization
No full textThis paper describes the computational challenge developed for a computational competition held in 2023 for the 20th anniversary of the Mixed Integer Programming Workshop. The topic of this competition was reoptimization, also known as warm starting, of mixed integer linear optimization problems after slight changes to the input data for a common formulation. The challenge was to accelerate the proof of optimality of the modified instances by leveraging the information from the solving processes of previously solved instances, all while creating high-quality primal solutions. Specifically, we discuss the competition’s format, the creation of public and hidden datasets, and the evaluation criteria. Our goal is to establish a methodology for the generation of benchmark instances and an evaluation framework, along with benchmark datasets, to foster future research on reoptimization of mixed integer linear optimization problems
Estimating canopy height at scale
No full textWe propose a framework for global-scale canopy height estimation based on satellite data. Our model leverages advanced data preprocessing techniques, resorts to a novel loss function designed to counter geolocation inaccuracies inherent in the ground-truth height measurements, and employs data from the Shuttle Radar Topography Mission to effectively filter out erroneous labels in mountainous regions, enhancing the reliability of our predictions in those areas. A comparison between predictions and ground-truth labels yields an MAE/RMSE of 2.43 / 4.73 (meters) overall and 4.45 / 6.72 (meters) for trees taller than five meters, which depicts a substantial improvement compared to existing global-scale products. The resulting height map as well as the underlying framework will facilitate and enhance ecological analyses at a global scale, including, but not limited to, large-scale forest and biomass monitoring
Bridging discrete and continuous state spaces: Exploring the Ehrenfest process in time-continuous diffusion models
No full textGenerative modeling via stochastic processes has led to remarkable empirical results as well as to recent advances in their theoretical understanding. In principle, both space and time of the processes can be discrete or continuous. In this work, we study time-continuous Markov jump processes on discrete state spaces and investigate their correspondence to state-continuous diffusion processes given by SDEs. In particular, we revisit the Ehrenfest process, which converges to an Ornstein-Uhlenbeck process in the infinite state space limit. Likewise, we can show that the time-reversal of the Ehrenfest process converges to the time-reversed Ornstein-Uhlenbeck process. This observation bridges discrete and continuous state spaces and allows to carry over methods from one to the respective other setting. Additionally, we suggest an algorithm for training the time-reversal of Markov jump processes which relies on conditional expectations and can thus be directly related to denoising score matching. We demonstrate our methods in multiple convincing numerical experiments
Numerical Investigation of a Coupled Micropillar - Waveguide System for Integrated Quantum Photonic Circuits
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A Bayesian Rolling Horizon Approach for Rolling Stock Rotation Planning with Predictive Maintenance
No full textWe consider the rolling stock rotation planning problem with predictive maintenance (RSRP-PdM), where a timetable given by a set of trips must be operated by a fleet of vehicles. Here, the health states of the vehicles are assumed to be random variables, and their maintenance schedule should be planned based on their predicted failure probabilities. Utilizing the Bayesian update step of the Kalman filter, we develop a rolling horizon approach for RSRP-PdM, in which the predicted health state distributions are updated as new data become available. This approach reduces the uncertainty of the health states and thus improves the decision-making basis for maintenance planning. To solve the instances, we employ a local neighborhood search, which is a modification of a heuristic for RSRP-PdM, and demonstrate its effectiveness. Using this solution algorithm, the presented approach is compared with the results of common maintenance strategies on test instances derived from real-world timetables. The obtained results show the benefits of the rolling horizon approach
Benchmarking the rotating jet model of cometary activity with the trajectory of comet 67P/Churyumov-Gerasimenko
No full textAn important tool to assess the composition and the spatial origin of cometary material is the analysis of its trajectory reflecting gravitational acceleration due to solar system bodies complemented by non-gravitational accelerations (NGA)