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The Journal of Chemical Physics has released a special issue focused on software for atomistic machine learning. This issue aims to address the lack of journals dedicated to publishing scientific software papers. The collection of papers in this issue provides insight into the tools and goals of software implementations in the field of atomistic machine learning. The articles cover a range of topics, including machine-learning interatomic potentials, sampling, dataset repositories, workflows, and auxiliary tooling and analysis. The article concludes by emphasizing the importance of software implementations in the field and encourages further submissions on relevant topics. [Extracted from the article]

Photo modulated optical reflectance (PMOR) is an ideal ultra-shallow junction area metrology technique for measurement of transistor dopant distribution in integrated circuit fabrication, and the characterization of process parameters such as implant energy, implant angle, and implant dose has a significant impact on the accuracy of the ion implantation process. This study utilized deep learning to analyze various process parameters concurrently and assessed its performance on boron-doped silicon samples, the data were obtained from the power curves measured from Carrier Illumination (CI) experiments in PMOR, a deep learning model with multi-task learning architecture was developed and trained to characterize multiple process parameters, and the PMOR model incorporating a multi-task learning architecture for process parameters demonstrated superior performance in terms of accuracy and speed of characterization. The analyses indicated that applying deep learning methods to CI metrology in PMOR technology is feasible. In particular, compared with the conventional carrier irradiation technique, the ability to obtain the implantation dose and doping profile along with other process parameters such as implantation energy, implantation angle, and implantation type can better assist in the accurate realization of the ion implantation process with acceptable accuracy and time cost. [ABSTRACT FROM AUTHOR]

Automatic determination of manufacturing process sequences for the physical production of given part designs is key to facilitate on-demand cyber manufacturing. In this work, we propose an integrated framework that (i) identifies manufacturing features from 3D part designs using a Graph Neural Network (GNN), (ii) identifies the manufacturing processes necessary to produce all features in the part using a Convolutional Neural Network (CNN) that considers shape, material properties, and quality information, and (iii) outputs an ordered manufacturing sequence that can produce the designed part with the help of sequence mining. Using these methods, the knowledge required to enable automated manufacturing process selection is easily scalable and updatable without requiring manual population of ad-hoc or rule-based descriptions. We present exemplar implementations of the proposed framework by suggesting manufacturing sequences for discrete parts with multiple features. The suggested manufacturing sequences demonstrate the potential of the proposed framework for use in future on-demand cyber manufacturing applications. [ABSTRACT FROM AUTHOR]

This paper presents BubbleID, a sophisticated deep learning architecture designed to comprehensively identify both static and dynamic attributes of bubbles within sequences of boiling images. By amalgamating segmentation powered by Mask R-CNN with SORT-based tracking techniques, the framework is capable of analyzing each bubble's location, dimensions, interface shape, and velocity over its lifetime and capturing dynamic events such as bubble departure. BubbleID is trained and tested on boiling images across diverse heater surfaces and operational settings. This paper also offers a comparative analysis of bubble interface dynamics prior to and post-critical heat flux conditions. [ABSTRACT FROM AUTHOR]

This paper considers two pertinent research inquiries: 'Can an AI-based predictive framework be utilised for the optimisation of solar energy management?' and 'What are the ways in which the AI-based predictive framework can be integrated within the Smart Grid infrastructure to improve grid reliability and efficiency?' The study deploys a Deep Learning model based on Long Short-Term Memory techniques, leading to refined accuracy in solar electricity generation forecasts. Such an AI-supported methodology aids power grid operators in comprehensive planning, thereby ensuring a robust electricity supply. The effectiveness of this framework is tested using performance metrics such as MAE, RMSE, nMAE, nRMSE, and $ R^2 $ R 2 . A persistent model is utilised as a reference for comparison. Despite a slight decrease in predictive precision with the expansion of the forecast horizon, the proposed AI-based framework consistently surpasses the persistent model, particularly for horizons beyond two hours. Therefore, this research underscores the potential of AI-based prediction in fostering efficient solar energy management and enhancing Smart Grid reliability and efficiency. [ABSTRACT FROM AUTHOR]

Band structure and Dirac degeneracy are essential features of sonic crystals/acoustic metamaterials to achieve advanced control of exciting wave effects. In this work, we explore a deep learning approach for the design of phononic crystals with desired dispersion. A plane wave expansion method is utilized to establish the dataset relation between the structural parameters and the energy band features. Subsequently, a multilayer perceptron model trained using the dataset can yield accurate predictions of wave behavior. Based on the trained model, we further impose a re-learning process around a targeted frequency, by which Dirac degeneracy and double Dirac degeneracy can be embedded into the band structures. Our study enables the deep learning approach as a reliable design strategy for Dirac structures/metamaterials, opening up the possibilities for intriguing wave physics associated with Dirac cone. [ABSTRACT FROM AUTHOR]

Non-contact photothermal pump-probe methodologies such as Frequency-Domain Thermo-Reflectance (FDTR) systems facilitate the examination of thermal characteristics spanning semiconductor materials and their associated interfaces. We underscore the significance of meticulous measurements and precise error estimation attained through the analysis of both amplitude and phase data in Thermo-Reflectance (TR). The precision of the analytical estimation hinges greatly on the assumptions made before implementing the method and notably showcases a decrease in errors when both the amplitude and phase are incorporated as input parameters. We demonstrate that frequency-domain calculations can attain high precision in measurements, with error estimations in thermal conductivity (k), thermal boundary resistance (Rth), and thermal diffusivity (α) as low as approximately 2.4%, 2.5%, and 3.0%, respectively. At the outset, we evaluate the uncertainty arising from the existence of local minima when analyzing data acquired via FDTR, wherein both the phase and amplitude are concurrently utilized for the assessment of cross-plane thermal transport properties. Expanding upon data analysis techniques, particularly through advanced deep learning approaches, can significantly enhance the accuracy and precision of predictions when analyzing TR data across a spectrum of modulation frequencies. Deep learning models enhance the quality of fitting and improve the accuracy and precision of uncertainty estimation compared to traditional Monte Carlo simulations. This is achieved by providing suitable initial guesses for data fitting, thereby enhancing the overall performance of the analysis process. [ABSTRACT FROM AUTHOR]

To accelerate the design of a high-power microwave device, a deep learning assisted multi-objective optimization method is used to optimize a Ka-band relativistic backward-wave oscillator (RBWO) operating with a low magnetic field. Particle-in-cell simulation results show that the optimized RBWO with a tooth-shaped slow wave structure (SWS) can generate microwave pulses with an output power of 1.24 GW and an operating frequency of 26.8 GHz under a diode voltage of 623.3 kV, and the diode current is 6.56 kA at a guiding magnetic field of 0.8 T. Compared with the original RBWO, the output power of the optimized RBWO has been increased by 201.2%, and the beam-to-microwave conversion efficiency has increased from 10.0% to 30.3%. The detailed analysis reveals that in an overmoded RBWO with low guiding magnetic fields, the introduction of a tooth-shaped SWS is beneficial to mode competition, improves output power, and decreases microwave starting time. [ABSTRACT FROM AUTHOR]

An accurate estimation of three-dimensional (3D) temperature fields in channel flows is challenging but critical for many important applications such as heat exchangers, radiation energy collectors, and enhanced geothermal systems. In this paper, we demonstrate the possibility of inferring temperature fields from concentration fields for laminar convection flows in a 3D channel using a machine learning (ML) approach. The study involves generation of data using 3D numerical simulations, application of deep learning methodology using conditional generative adversarial networks (cGANs), and analysis of how dataset selection affects model performance. The model is also tested for applicability in different convection scenarios. Results show that cGANs can successfully infer temperature fields from concentration fields, and the reconstruction accuracy is sensitive to the training dataset selected. In this study, we demonstrate how ML can be used to overcome the limitations of traditional heat and mass analogy functions widely used in heat transfer research. [ABSTRACT FROM AUTHOR]

Influencer marketing, in which companies sponsor social media personalities to promote their brands, has exploded in popularity in recent years. One common criterion for selecting an influencer partner is popularity. While some firms collaborate with "mega" influencers with millions of followers, other firms partner with "micro" influencers with only several thousand followers, but who also cost less to sponsor. To quantify this trade-off between popularity and cost, the authors develop a framework for estimating the follower elasticity of impressions (FEI), which measures a video's percentage gain in impressions (i.e., views) corresponding to a percentage increase in the number of followers of its creator. Computing FEI involves estimating the causal effect of an influencer's popularity on the view counts of their videos, which is achieved through a combination of (1) a unique data set collected from TikTok, (2) a representation learning model for quantifying video content, and (3) a machine learning–based causal inference method. The authors find that FEI is always positive, averaging.10, but often nonlinearly related to follower size. They examine the factors that predict variation in these FEI curves and show how firms can use these results to better determine influencer partnerships. [ABSTRACT FROM AUTHOR]

This study conducts a comprehensive analysis of deep reinforcement learning (DRL) algorithms applied to supply chain inventory management (SCIM), which consists of a sequential decision-making problem focussed on determining the optimal quantity of products to produce and ship across multiple capacitated local warehouses over a specific time horizon. In detail, we formulate the problem as a Markov decision process for a divergent two-echelon inventory control system characterised by stochastic and seasonal demand, also presenting a balanced allocation rule designed to prevent backorders in the first echelon. Through numerical experiments, we evaluate the performance of state-of-the-art DRL algorithms and static inventory policies in terms of both cost minimisation and training time while varying the number of local warehouses and product types and the length of replenishment lead times. Our results reveal that the Proximal Policy Optimization algorithm consistently outperforms other algorithms across all experiments, proving to be a robust method for tackling the SCIM problem. Furthermore, the (s, Q)-policy stands as a solid alternative, offering a compromise in performance and computational efficiency. Lastly, this study presents an open-source software library that provides a customisable simulation environment for addressing the SCIM problem, utilising a wide range of DRL algorithms and static inventory policies. [ABSTRACT FROM AUTHOR]

The rapid development of deep learning techniques has driven the emergence of a neural network-based variational Monte Carlo (VMC) method (referred to as FermiNet), which has manifested high accuracy and strong predictive power in the electronic structure calculations of atoms, molecules, and some periodic systems. Recently, the implementation of the effective core potential (ECP) scheme has further facilitated more efficient calculations in practice. However, there is still a lack of comprehensive assessments of the ECP's performance under the FermiNet. In this work, we set sail to fill this gap by conducting extensive tests on the first two row elements regarding their atomic, spectral, and molecular properties. Our major finding is that, in general, the qualities of ECPs have been correctly reflected under FermiNet. Two recently built ECP tables, namely, correlation consistent ECP (ccECP) and energy consistent correlated electron pseudopotential (eCEPP), seem to prevail in terms of overall performance. In particular, ccECP performs slightly better on spectral precision and covers more elements, while eCEPP is more systematically built from both shape and energy consistency and better treats the core polarization. On the other hand, the high accuracy of the all-electron calculations is hindered by the absence of relativistic effects as well as the numerical instabilities in some heavier elements. Finally, with further in-depth discussions, we generate possible directions for developing and improving FermiNet in the near future. [ABSTRACT FROM AUTHOR]

Flat bands in 2D twisted materials are key to the realization of correlation-related exotic phenomena. However, a flat band often was achieved in the large system with a very small twist angle, which enormously increases the computational and experimental complexity. In this work, we proposed group-V twisted bilayer materials, including P, As, and Sb in the β phase with large twist angles. The band structure of twisted bilayer materials up to 2524 atoms has been investigated by a deep learning method DeepH, which significantly reduces the computational time. Our results show that the bandgap and the flat bandwidth of twisted bilayer β-P, β-As, and β-Sb reduce gradually with the decreasing of twist angle, and the ultra-flat band with bandwidth approaching 0 eV is achieved. Interestingly, we found that a twist angle of 9.43° is sufficient to achieve the band flatness for β-As comparable to that of twist bilayer graphene at the magic angle of 1.08°. Moreover, we also find that the bandgap reduces with decreasing interlayer distance while the flat band is still preserved, which suggests interlayer distance as an effective routine to tune the bandgap of flat band systems. Our research provides a feasible platform for exploring physical phenomena related to flat bands in twisted layered 2D materials. [ABSTRACT FROM AUTHOR]

Online ride-hailing services provide additional transportation capability by recruiting private vehicles to meet people's growing travel demand. To ensure the profitability of drivers and platforms, pick-up efficiency and frequency must be maintained at high levels. Therefore, consistency between the spatial distribution of drivers and that of travel demand becomes a key issue to address. This paper proposes a prediction-based iterative Kuhn-Munkres approach for service vehicle reallocation in the context of large-scale online ride-hailing. Firstly, preliminaries are formally defined and a novel mathematical model for the problem is proposed. Secondly, a deep spatio-temporal residual perception network is designed to accurately predict travel demand. Thirdly, an iterative Kuhn-Munkres approach combined with an improved A-Star algorithm is developed to reallocate service vehicles to spatial locations according to their distinct travel demand densities. Finally, extensive experiments are conducted to evaluate and verify the performance of the proposed approach. [ABSTRACT FROM AUTHOR]

The design of heterogeneous catalysts generally involves optimizing the reactivity descriptor of adsorption energy, which is inevitably governed by the structure of surface-active sites. A prerequisite for understanding the structure–properties relationship is the precise identification of real surface-active site structures, rather than relying on conceived structures derived from bulk alloy properties. However, it remains a formidable challenge due to the dynamic nature of nanoalloys during catalytic reactions and the lack of accurate and efficient interatomic potentials for simulations. Herein, a generalizable deep-learning potential for the Ag–Pd–F system is developed based on a dataset encompassing the bulk, surface, nanocluster, amorphous, and point defected configurations with diverse compositions to achieve a comprehensive description of interatomic interactions, facilitating precise prediction of adsorption energy, surface energy, formation energy, and diffusion energy barrier and is utilized to investigate the structural evolutions of AgPd nanoalloys during fluorination. The structural evolutions involve the inward diffusion of F, the outward diffusion of Ag in Ag@Pd nanoalloys, the formation of surface AgFx species in mixed and Janus AgPd nanoalloys, and the shape deformation from cuboctahedron to sphere in Ag and Pd@Ag nanoalloys. Moreover, the effects of atomic diffusion and dislocation formation and migration on the reconstructing pathway of nanoalloys are highlighted. It is demonstrated that the stress relaxation upon F adsorption serves as the intrinsic driving factor governing the surface reconstruction of AgPd nanoalloys. [ABSTRACT FROM AUTHOR]

Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. The existing variables that describe the progression along a reactive pathway offer an elegant solution but face a number of limitations. In this paper, we address these challenges by introducing a new path-like collective variable called the "deep-locally non-linear-embedding," which is inspired by principles of the locally linear embedding technique and is trained on a reactive trajectory. The variable mimics the ideal reaction coordinate by automatically generating a non-linear combination of features through a differentiable generalized autoencoder that combines a neural network with a continuous k-nearest neighbor selection. Among the key advantages of this method is its capability to automatically choose the metric for searching neighbors and to learn the path from state A to state B without the need to handpick landmarks a priori. We demonstrate the effectiveness of DeepLNE by showing that the progression along the path variable closely approximates the ideal reaction coordinate in toy models, such as the Müller-Brown potential and alanine dipeptide. Then, we use it in the molecular dynamics simulations of an RNA tetraloop, where we highlight its capability to accelerate transitions and estimate the free energy of folding. [ABSTRACT FROM AUTHOR]

The present work shows that the free energy landscape associated with alanine dipeptide isomerization can be effectively represented by specific interatomic distances without explicit reference to dihedral angles. Conventionally, two stable states of alanine dipeptide in vacuum, i.e., C7eq (β-sheet structure) and C7ax (left handed α-helix structure), have been primarily characterized using the main chain dihedral angles, φ (C–N–Cα–C) and ψ (N–Cα–C–N). However, our recent deep learning combined with the "Explainable AI" (XAI) framework has shown that the transition state can be adequately captured by a free energy landscape using φ and θ (O–C–N–Cα) [Kikutsuji et al., J. Chem. Phys. 156, 154108 (2022)]. In the perspective of extending these insights to other collective variables, a more detailed characterization of the transition state is required. In this work, we employ interatomic distances and bond angles as input variables for deep learning rather than the conventional and more elaborate dihedral angles. Our approach utilizes deep learning to investigate whether changes in the main chain dihedral angle can be expressed in terms of interatomic distances and bond angles. Furthermore, by incorporating XAI into our predictive analysis, we quantified the importance of each input variable and succeeded in clarifying the specific interatomic distance that affects the transition state. The results indicate that constructing a free energy landscape based on the identified interatomic distance can clearly distinguish between the two stable states and provide a comprehensive explanation for the energy barrier crossing. [ABSTRACT FROM AUTHOR]

GoogLeNet is a pre-trained Convolutional Neural Network (CNN) that allows transfer learning and has achieved high recognition rates in image classification tasks. A Recurrence Plot (RP) is an imaging method that depicts the recurrence of the state space system using coloured points and lines in 2D images. This work contributes to facilitating time series feature extraction by proposing a method that applies the GoogLeNet to time series images obtained with RP. The developed method is tested using simulated time series and selected time series from the M3 competition dataset. The results shows that the transfer learning approach allowed the extraction of business time series features by means of a GoogLeNet fine-tuned using 100 simulated time series. The combination of GoogLeNet and RPs outperforms the alternative and easier combination of GoogLeNet and plots of the time series and support the convenience of the RP transformation step. This application of deep learning techniques to business time series imaging offers opportunity for further developments. [ABSTRACT FROM AUTHOR]

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential's (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections. [ABSTRACT FROM AUTHOR]

The current focus in Autonomous Experimentation (AE) is on developing robust workflows to conduct the AE effectively. This entails the need for well-defined approaches to guide the AE process, including strategies for hyperparameter tuning and high-level human interventions within the workflow loop. This paper presents a comprehensive analysis of the influence of initial experimental conditions and in-loop interventions on the learning dynamics of Deep Kernel Learning (DKL) within the realm of AE in scanning probe microscopy. We explore the concept of the "seed effect," where the initial experiment setup has a substantial impact on the subsequent learning trajectory. Additionally, we introduce an approach of the seed point interventions in AE allowing the operator to influence the exploration process. Using a dataset from Piezoresponse Force Microscopy on PbTiO3 thin films, we illustrate the impact of the "seed effect" and in-loop seed interventions on the effectiveness of DKL in predicting material properties. The study highlights the importance of initial choices and adaptive interventions in optimizing learning rates and enhancing the efficiency of automated material characterization. This work offers valuable insights into designing more robust and effective AE workflows in microscopy with potential applications across various characterization techniques. [ABSTRACT FROM AUTHOR]

In nowadays production, fluctuations in demand, shortening product life-cycles, and highly configurable products require an adaptive and robust control approach to maintain competitiveness. This approach must not only optimise desired production objectives but also cope with unforeseen machine failures, rush orders, and changes in short-term demand. Previous control approaches were often implemented using a single operations layer and a standalone deep learning approach, which may not adequately address the complex organisational demands of modern manufacturing systems. To address this challenge, we propose a hyper-heuristics control model within a semi-heterarchical production system, in which multiple manufacturing and distribution agents are spread across pre-defined modules. The agents employ a deep reinforcement learning algorithm to learn a policy for selecting low-level heuristics in a situation-specific manner, thereby leveraging system performance and adaptability. We tested our approach in simulation and transferred it to a hybrid production environment. By that, we were able to demonstrate its multi-objective optimisation capabilities compared to conventional approaches in terms of mean throughput time, tardiness, and processing of prioritised orders in a multi-layered production system. The modular design is promising in reducing the overall system complexity and facilitates a quick and seamless integration into other scenarios. [ABSTRACT FROM AUTHOR]

In this research, we utilized density functional theory (DFT) computations to perform ab initio molecular dynamics simulations and static calculations on graphene, hexagonal boron nitride, and their heterostructures, subjecting them to strains, perturbations, twist angles, and defects. The gathered energy, force, and virial information informed the creation of a training set comprising 1253 structures. Employing the Neural Evolutionary Potential framework integrated into Graphics Processing Units Molecular Dynamics, we fitted a machine learning potential (MLP) that closely mirrored the DFT potential energy surface. Rigorous validation of lattice constants and phonon dispersion relations confirmed the precision and dependability of the MLP, establishing a solid foundation for subsequent thermal transport investigations. A further analysis of the impact of twist angles uncovered a significant reduction in thermal conductivity, particularly notable in heterostructures with a decline exceeding 35%. The reduction in thermal conductivity primarily stems from the twist angle-induced softening of phonon modes and the accompanying increase in phonon scattering rates, which intensifies anharmonic interactions among phonons. Our study underscores the efficacy of the MLP in delineating the thermal transport attributes of two-dimensional materials and their heterostructures, while also elucidating the micro-mechanisms behind the influence of the twist angle on thermal conductivity, offering fresh perspectives for the design of advanced thermal management materials. [ABSTRACT FROM AUTHOR]

Despite tremendous recent progress, extant artificial intelligence (AI) still falls short of matching human learning in effectiveness and efficiency. One fundamental disparity is that humans possess a wealth of prior knowledge, while AI lacks the essential commonsense knowledge required for learning tasks. Guided by schema theory, we employ the design science research methodology to introduce a novel knowledge-aware learning framework to harness the knowledge-based processes in human learning. Unlike existing pre-trained large language models (LLMs) and knowledge-aware approaches that treat knowledge in considerably different ways from humans, our theoretically grounded framework closely mimics how humans acquire, represent, activate, and utilize knowledge. The extensive evaluations in the context of text analytics tasks demonstrate that our design achieves comparable performance to the state-of-the-art LLMs and enhances model generalizability and learning efficiency. This study takes a step forward by bringing cognitive science into building cognitively plausible AI and human-AI collaboration research. [ABSTRACT FROM AUTHOR]

Depression is a pressing yet underdiagnosed issue in health management. Because depressed patients share their symptoms, life events, and treatments on digital platforms, information systems (IS) scholars resort to user-generated digital traces for depression detection. While they facilitate innovative information technology (IT) approaches to alleviate the social and economic burden of depression, most studies lack effective means to incorporate domain knowledge in depression detection systems or suffer from feature extraction difficulties. Following the design science research in IS, we propose a Deep-Knowledge-Aware Depression Detection system to detect social media users at risk of depression and explain the detection factors. We deploy extensive empirical analyses to evaluate our designed IT artifact, which shows domain knowledge greatly improves performance. Our work has significant implications for IS research in knowledge-aware machine learning, digital traces utilization, and generalizable design principles. Practically, the early detection and factor explanation from our IT artifact can assist depression management and enable large-scale assessment of the population's mental health. [ABSTRACT FROM AUTHOR]

The inventory levels of pickup points play an important role for the same-day or next-day pickup and delivery services. The previous inventory optimisation research usually makes an assumption about demand distribution, does not use the real dataset or consider shipping strategies for this problem. In this study, we introduce a new strategy, mixture of anticipatory and emergency shipping, and propose forecasting-optimisation integrated approach to optimise multi-items' inventories in each pickup point based on big data analysis. We explore a real dataset including 23,808,261 records with 54 pickup points and 4018 items. We first cluster the dataset based on the distances between pickup points and the warehouse, then, implement the forecasting-optimisation integrated algorithms to select the more profitable strategy for each group. The result indicates that compared with the original algorithms, our proposed approach can effectively increase the profits, particularly, the novel algorithm, Long Short-Term Memory networks – Quantile Regression, performs better. Additionally, we find that the 100% anticipatory shipping is not necessarily superior to emergency shipment, when the pickup point is farther from the warehouse, the advantage of emergency shipment is more significant. However, the mixture of anticipatory and emergency shipping can contribute to higher profits for online retailers. [ABSTRACT FROM AUTHOR]

Pump–probe thermoreflectance has been commonly applied for characterizing the thermal properties of materials. Generally, a reliable and efficient non-linear fitting process is often implemented to extract unknown thermal parameters during the pump–probe thermoreflectance characterizations. However, when it comes to processing large amounts of data acquired from similar structural samples, non-linear fitting process appears to be very time-consuming and labor-intensive to search for the best fitting for every testing curve. Herein, we propose to apply deep learning (DL) approach to nanosecond transient thermoreflectance technique for high-throughput experimental data processing. We first investigated the effect of training set parameters (density and bounds) on the predictive performance of the DL model, providing a guidance to optimize the DL model. Then, the DL model is further verified in the measurement of the bulk sapphire, SiC, diamond samples, and GaN-based multilayer structures, demonstrating its capability of analyzing the results with high accuracy. Compared to the conventional non-linear fitting method (such as Global Optimization), the computation time of the new model is 1000 times lower. Such a data-driven DL model enables the faster inference and stronger fitting capabilities and is particularly efficient and effective in processing data acquired from wafer-level measurements with similar material structures. [ABSTRACT FROM AUTHOR]

The rapid proliferation of complex information systems has been met by an ever-increasing quantity of exploits that can cause irreparable cyber breaches. To mitigate these cyber threats, academia and industry have placed a significant focus on proactively identifying and labeling exploits developed by the international hacker community. However, prevailing approaches for labeling exploits in hacker forums do not leverage metadata from exploit darknet markets or public exploit repositories to enhance labeling performance. In this study, we adopted the computational design science paradigm to develop a novel information technology artifact, the deep transfer learning exploit labeler (DTL-EL). DTL-EL incorporates a pre-initialization design, multi-layer deep transfer learning (DTL), and a self-attention mechanism to automatically label exploits in hacker forums. We rigorously evaluated the proposed DTL-EL against state-of-the-art non-DTL benchmark methods based in classical machine learning and deep learning. Results suggest that the proposed DTL-EL significantly outperforms benchmark methods based on accuracy, precision, recall, and F1-score. Our proposed DTL-EL framework provides important practical implications for key stakeholders such as cybersecurity managers, analysts, and educators. [ABSTRACT FROM AUTHOR]

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BACKGROUND: A number of deep learning models have been developed to predict epigenetic features such as chromatin accessibility from DNA sequence. Model evaluations commonly report performance genome-wide; however, cis regulatory elements (CREs), which play critical roles in gene regulation, make up only a small fraction of the genome. Furthermore, cell type-specific CREs contain a large proportion of complex disease heritability. RESULTS: We evaluate genomic deep learning models in chromatin accessibility regions with varying degrees of cell type specificity. We assess two modeling directions in the field: general purpose models trained across thousands of outputs (cell types and epigenetic marks) and models tailored to specific tissues and tasks. We find that the accuracy of genomic deep learning models, including two state-of-the-art general purpose models-Enformer and Sei-varies across the genome and is reduced in cell type-specific accessible regions. Using accessibility models trained on cell types from specific tissues, we find that increasing model capacity to learn cell type-specific regulatory syntax-through single-task learning or high capacity multi-task models-can improve performance in cell type-specific accessible regions. We also observe that improving reference sequence predictions does not consistently improve variant effect predictions, indicating that novel strategies are needed to improve performance on variants. CONCLUSIONS: Our results provide a new perspective on the performance of genomic deep learning models, showing that performance varies across the genome and is particularly reduced in cell type-specific accessible regions. We also identify strategies to maximize performance in cell type-specific accessible regions.

Protein-protein interactions (PPIs) are important for many biological processes, but predicting them from sequence data remains challenging. Existing deep learning models often cannot generalize to proteins not present in the training set and do not provide uncertainty estimates for their predictions. To address these limitations, we present TUnA, a Transformer-based uncertainty-aware model for PPI prediction. TUnA uses ESM-2 embeddings with Transformer encoders and incorporates a Spectral-normalized Neural Gaussian Process. TUnA achieves state-of-the-art performance and, importantly, evaluates uncertainty for unseen sequences. We demonstrate that TUnAs uncertainty estimates can effectively identify the most reliable predictions, significantly reducing false positives. This capability is crucial in bridging the gap between computational predictions and experimental validation.

AIM: We tested the hypothesis that visual field (VF) progression can be predicted with a deep learning model based on longitudinal pairs of optic disc photographs (ODP) acquired at earlier time points during follow-up. METHODS: 3919 eyes (2259 patients) with ≥2 ODPs at least 2 years apart, and ≥5 24-2 VF exams spanning ≥3 years of follow-up were included. Serial VF mean deviation (MD) rates of change were estimated starting at the fifth visit and subsequently by adding visits until final visit. VF progression was defined as a statistically significant negative slope at two consecutive visits and final visit. We built a twin-neural network with ResNet50-backbone. A pair of ODPs acquired up to a year before the VF progression date or the last VF in non-progressing eyes were included as input. Primary outcome measures were area under the receiver operating characteristic curve (AUC) and model accuracy. RESULTS: The average (SD) follow-up time and baseline VF MD were 8.1 (4.8) years and -3.3 (4.9) dB, respectively. VF progression was identified in 761 eyes (19%). The median (IQR) time to progression in progressing eyes was 7.3 (4.5-11.1) years. The AUC and accuracy for predicting VF progression were 0.862 (0.812-0.913) and 80.0% (73.9%-84.6%). When only fast-progressing eyes were considered (MD rate < -1.0 dB/year), AUC increased to 0.926 (0.857-0.994). CONCLUSIONS: A deep learning model can predict subsequent glaucoma progression from longitudinal ODPs with clinically relevant accuracy. This model may be implemented, after validation, for predicting glaucoma progression in the clinical setting.

Machine learning (ML)-driven diagnosis systems are particularly relevant in pediatrics given the well-documented impact of early-life health conditions on later-life outcomes. Yet, early identification of diseases and their subsequent impact on length of hospital stay for this age group has so far remained uncharacterized, likely because access to relevant health data is severely limited. Thanks to a confidential data use agreement with the California Department of Health Care Access and Information, we introduce Ped-BERT: a state-of-the-art deep learning model that accurately predicts the likelihood of 100+ conditions and the length of stay in a pediatric patients next medical visit. We link mother-specific pre- and postnatal period health information to pediatric patient hospital discharge and emergency room visits. Our data set comprises 513.9K mother-baby pairs and contains medical diagnosis codes, length of stay, as well as temporal and spatial pediatric patient characteristics, such as age and residency zip code at the time of visit. Following the popular bidirectional encoder representations from the transformers (BERT) approach, we pre-train Ped-BERT via the masked language modeling objective to learn embedding features for the diagnosis codes contained in our data. We then continue to fine-tune our model to accurately predict primary diagnosis outcomes and length of stay for a pediatric patients next visit, given the history of previous visits and, optionally, the mothers pre- and postnatal health information. We find that Ped-BERT generally outperforms contemporary and state-of-the-art classifiers when trained with minimum features. We also find that incorporating mother health attributes leads to significant improvements in model performance overall and across all patient subgroups in our data. Our most successful Ped-BERT model configuration achieves an area under the receiver operator curve (ROC AUC) of 0.927 and an average precision score (APS) of 0.408 for the diagnosis prediction task, and a ROC AUC of 0.855 and APS of 0.815 for the length of hospital stay task. Further, we examine Ped-BERTs fairness by determining whether prediction errors are evenly distributed across various subgroups of mother-baby demographics and health characteristics, or if certain subgroups exhibit a higher susceptibility to prediction errors.

Cyclin-dependent kinase 4 and 6 inhibitors (CDK4/6is) have revolutionized breast cancer therapy. However,

Purpose To develop, externally test, and evaluate clinical acceptability of a deep learning pediatric brain tumor segmentation model using stepwise transfer learning. Materials and Methods In this retrospective study, the authors leveraged two T2-weighted MRI datasets (May 2001 through December 2015) from a national brain tumor consortium (n = 184; median age, 7 years [range, 1-23 years]; 94 male patients) and a pediatric cancer center (n = 100; median age, 8 years [range, 1-19 years]; 47 male patients) to develop and evaluate deep learning neural networks for pediatric low-grade glioma segmentation using a stepwise transfer learning approach to maximize performance in a limited data scenario. The best model was externally tested on an independent test set and subjected to randomized blinded evaluation by three clinicians, wherein they assessed clinical acceptability of expert- and artificial intelligence (AI)-generated segmentations via 10-point Likert scales and Turing tests. Results The best AI model used in-domain stepwise transfer learning (median Dice score coefficient, 0.88 [IQR, 0.72-0.91] vs 0.812 [IQR, 0.56-0.89] for baseline model; P = .049). With external testing, the AI model yielded excellent accuracy using reference standards from three clinical experts (median Dice similarity coefficients: expert 1, 0.83 [IQR, 0.75-0.90]; expert 2, 0.81 [IQR, 0.70-0.89]; expert 3, 0.81 [IQR, 0.68-0.88]; mean accuracy, 0.82). For clinical benchmarking (n = 100 scans), experts rated AI-based segmentations higher on average compared with other experts (median Likert score, 9 [IQR, 7-9] vs 7 [IQR 7-9]) and rated more AI segmentations as clinically acceptable (80.2% vs 65.4%). Experts correctly predicted the origin of AI segmentations in an average of 26.0% of cases. Conclusion Stepwise transfer learning enabled expert-level automated pediatric brain tumor autosegmentation and volumetric measurement with a high level of clinical acceptability. Keywords: Stepwise Transfer Learning, Pediatric Brain Tumors, MRI Segmentation, Deep Learning Supplemental material is available for this article. © RSNA, 2024.

Deep learning-based mammographic evaluations could noninvasively assess response to breast cancer chemoprevention. We evaluated change in a convolutional neural network-based breast cancer risk model applied to mammograms among women enrolled in SWOG S0812, which randomly assigned 208 premenopausal high-risk women to receive oral vitamin D3 20 000 IU weekly or placebo for 12 months. We applied the convolutional neural network model to mammograms collected at baseline (n = 109), 12 months (n = 97), and 24 months (n = 67) and compared changes in convolutional neural network-based risk score between treatment groups. Change in convolutional neural network-based risk score was not statistically significantly different between vitamin D and placebo groups at 12 months (0.005 vs 0.002, P = .875) or at 24 months (0.020 vs 0.001, P = .563). The findings are consistent with the primary analysis of S0812, which did not demonstrate statistically significant changes in mammographic density with vitamin D supplementation compared with placebo. There is an ongoing need to evaluate biomarkers of response to novel breast cancer chemopreventive agents.

Adaptation is a universal aspect of neural systems that changes circuit computations to match prevailing inputs. These changes facilitate efficient encoding of sensory inputs while avoiding saturation. Conventional artificial neural networks (ANNs) have limited adaptive capabilities, hindering their ability to reliably predict neural output under dynamic input conditions. Can embedding neural adaptive mechanisms in ANNs improve their performance? To answer this question, we develop a new deep learning model of the retina that incorporates the biophysics of photoreceptor adaptation at the front-end of conventional convolutional neural networks (CNNs). These conventional CNNs build on 'Deep Retina,' a previously developed model of retinal ganglion cell (RGC) activity. CNNs that include this new photoreceptor layer outperform conventional CNN models at predicting male and female primate and rat RGC responses to naturalistic stimuli that include dynamic local intensity changes and large changes in the ambient illumination. These improved predictions result directly from adaptation within the phototransduction cascade. This research underscores the potential of embedding models of neural adaptation in ANNs and using them to determine how neural circuits manage the complexities of encoding natural inputs that are dynamic and span a large range of light levels.

This work demonstrates a method to design photonic surfaces by combining femtosecond laser processing with the inverse design capabilities of tandem neural networks that directly link laser fabrication parameters to their resulting textured substrate optical properties. High throughput fabrication and characterization platforms are developed that generate a dataset comprising 35280 unique microtextured surfaces on stainless steel with corresponding measured spectral emissivities. The trained model utilizes the nonlinear one-to-many mapping between spectral emissivity and laser parameters. Consequently, it generates predominantly novel designs, which reproduce the full range of spectral emissivities (average root-mean-squared-error < 2.5%) using only a compact region of laser parameter space 25 times smaller than what is represented in the training data. Finally, the inverse design model is experimentally validated on a thermophotovoltaic emitter design application. By synergizing laser-matter interactions with neural network capabilities, the approach offers insights into accelerating the discovery of photonic surfaces, advancing energy harvesting technologies.

Breastfeeding benefits both the mother and infant and is a topic of attention in public health. After childbirth, untreated medical conditions or lack of support lead many mothers to discontinue breastfeeding. For instance, nipple damage and mastitis affect 80% and 20% of US mothers, respectively. Lactation consultants (LCs) help mothers with breastfeeding, providing in-person, remote, and hybrid lactation support. LCs guide, encourage, and find ways for mothers to have a better experience breastfeeding. Current telehealth services help mothers seek LCs for breastfeeding support, where images help them identify and address many issues. Due to the disproportional ratio of LCs and mothers in need, these professionals are often overloaded and burned out.This study aims to investigate the effectiveness of 5 distinct convolutional neural networks in detecting healthy lactating breasts and 6 breastfeeding-related issues by only using red, green, and blue images. Our goal was to assess the applicability of this algorithm as an auxiliary resource for LCs to identify painful breast conditions quickly, better manage their patients through triage, respond promptly to patient needs, and enhance the overall experience and care for breastfeeding mothers.We evaluated the potential for 5 classification models to detect breastfeeding-related conditions using 1078 breast and nipple images gathered from web-based and physical educational resources. We used the convolutional neural networks Resnet50, Visual Geometry Group model with 16 layers (VGG16), InceptionV3, EfficientNetV2, and DenseNet169 to classify the images across 7 classes: healthy, abscess, mastitis, nipple blebs, dermatosis, engorgement, and nipple damage by improper feeding or misuse of breast pumps. We also evaluated the models' ability to distinguish between healthy and unhealthy images. We present an analysis of the classification challenges, identifying image traits that may confound the detection model.The best model achieves an average area under the receiver operating characteristic curve of 0.93 for all conditions after data augmentation for multiclass classification. For binary classification, we achieved, with the best model, an average area under the curve of 0.96 for all conditions after data augmentation. Several factors contributed to the misclassification of images, including similar visual features in the conditions that precede other conditions (such as the mastitis spectrum disorder), partially covered breasts or nipples, and images depicting multiple conditions in the same breast.This vision-based automated detection technique offers an opportunity to enhance postpartum care for mothers and can potentially help alleviate the workload of LCs by expediting decision-making processes.

4D MRI with high spatiotemporal resolution is desired for image-guided liver radiotherapy. Acquiring densely sampled k-space data is time-consuming. Accelerated acquisition with sparse sampling is desirable but often causes degraded image quality or long reconstruction time. We propose the Reconstruct Paired Conditional Generative Adversarial Network (Re-Con-GAN) for shortening the 4D MRI reconstruction time while maintaining the reconstruction quality. Methods: Patients underwent free-breathing liver 4D MRI were included in the study. Fully- and retrospectively under-sampled data at 3, 6 and 10 times (3x, 6x and 10x) were first reconstructed using the nuFFT algorithm. Re-Con-GAN then trained input and output in pairs. Three types of networks, ResNet9, UNet and reconstruction swin transformer, were explored as generators. PatchGAN was selected as the discriminator. Re-Con-GAN processed the data (3D+t) as temporal slices (2D+t). A total of 48 patients with 12332 temporal slices were split into training (37 patients with 10721 slices) and test (11 patients with 1611 slices). Compressed sensing (CS) reconstruction with spatiotemporal sparsity constraint was used as a benchmark. Reconstructed image quality was further evaluated with a liver gross tumor volume (GTV) localization task using Mask-RCNN trained from a separate 3D static liver MRI dataset (70 patients; 103 GTV contours).Results: Re-Con-GAN consistently achieved comparable/better PSNR, SSIM, and RMSE scores compared to CS/UNet models. The inference time of Re-Con-GAN, UNet and CS are 0.15s, 0.16s, and 120s. The GTV detection task showed that Re-Con-GAN and CS, compared to UNet, better improved the dice score (3x Re-Con-GAN 80.98%; 3x CS 80.74%; 3x UNet 79.88%) of unprocessed under-sampled images (3x 69.61%). Conclusion: A generative network with adversarial training is proposed with promising and efficient reconstruction results demonstrated on an in-house dataset. The rapid and qualitative reconstruction of 4D liver MR has the potential to facilitate online adaptive MR-guided radiotherapy for liver cancer.

Kidney failure is particularly common in the United States, where it affects over 700,000 individuals. It is typically treated through repeated sessions of hemodialysis to filter and clean the blood. Hemodialysis requires vascular access, in about 70% of cases through an arteriovenous fistula (AVF) surgically created by connecting an artery and vein. AVF take 6 weeks or more to mature. Mature fistulae often require intervention, most often percutaneous transluminal angioplasty (PTA), also known as fistulaplasty, to maintain the patency of the fistula. PTA is also the first-line intervention to restore blood flow and prolong the use of an AVF, and many patients undergo the procedure multiple times. Although PTA is important for AVF maturation and maintenance, research into predictive models of AVF function following PTA has been limited. Therefore, in this paper we hypothesize that based on patient-specific information collected during PTA, a predictive model can be created to help improve treatment planning. We test a set of rich, multimodal data from 28 patients that includes medical history, AVF blood flow, and interventional angiographic imaging (specifically excluding any post-PTA measurements) and build deep hybrid neural networks. A hybrid model combining a 3D convolutional neural network with a multi-layer perceptron to classify AVF was established. We found using this model that we were able to identify the association between different factors and evaluate whether the PTA procedure can maintain primary patency for more than 3 months. The testing accuracy achieved was 0.75 with a weighted F1-score of 0.75, and AUROC of 0.75. These results indicate that evaluating multimodal clinical data using artificial neural networks can predict the outcome of PTA. These initial findings suggest that the hybrid model combining clinical data, imaging and hemodynamic analysis can be useful to treatment planning for hemodialysis. Further study based on a large cohort is needed to refine the accuracy and model efficiency.

The utility of a quantum computer is highly dependent on the ability to reliably perform accurate quantum logic operations. For finding optimal control solutions, it is of particular interest to explore model-free approaches, since their quality is not constrained by the limited accuracy of theoretical models for the quantum processor—in contrast to many established gate implementation strategies. In this work, we utilize a continuous control reinforcement learning algorithm to design entangling two-qubit gates for superconducting qubits; specifically, our agent constructs cross-resonance and CNOT gates without any prior information about the physical system. Using a simulated environment of fixed-frequency fixed-coupling transmon qubits, we demonstrate the capability to generate novel pulse sequences that outperform the standard cross-resonance gates in both fidelity and gate duration, while maintaining a comparable susceptibility to stochastic unitary noise. We further showcase an augmentation in training and input information that allows our agent to adapt its pulse design abilities to drifting hardware characteristics, importantly, with little to no additional optimization. Our results exhibit clearly the advantages of unbiased adaptive-feedback learning-based optimization methods for transmon gate design.

Cell atlases serve as vital references for automating cell labeling in new samples, yet existing classification algorithms struggle with accuracy. Here we introduce SIMS (scalable, interpretable machine learning for single cell), a low-code data-efficient pipeline for single-cell RNA classification. We benchmark SIMS against datasets from different tissues and species. We demonstrate SIMS's efficacy in classifying cells in the brain, achieving high accuracy even with small training sets (

Flatbed scanners are commonly used for root analysis, but typical manual segmentation methods are time-consuming and prone to errors, especially in large-scale, multi-plant studies. Furthermore, the complex nature of root structures combined with noisy backgrounds in images complicates automated analysis. Addressing these challenges, this article introduces RhizoNet, a deep learning-based workflow to semantically segment plant root scans. Utilizing a sophisticated Residual U-Net architecture, RhizoNet enhances prediction accuracy and employs a convex hull operation for delineation of the primary root component. Its main objective is to accurately segment root biomass and monitor its growth over time. RhizoNet processes color scans of plants grown in a hydroponic system known as EcoFAB, subjected to specific nutritional treatments. The root detection model using RhizoNet demonstrates strong generalization in the validation tests of all experiments despite variable treatments. The main contributions are the standardization of root segmentation and phenotyping, systematic and accelerated analysis of thousands of images, significantly aiding in the precise assessment of root growth dynamics under varying plant conditions, and offering a path toward self-driving labs.

The evaluation of thermoelectric materials relies significantly on the thermoelectric figure of merit, ZT, which serves as a crucial parameter in assessing their properties. The accurate prediction of ZT values can be accomplished by utilizing machine learning models to learn material characteristics. However, factors such as the size of the dataset, model hyperparameters, and data quality can all impact the accuracy of machine learning. In contrast to previous research where high-dimensional features were simply discarded to transform them into low-dimensional ones, deep learning models such as autoencoder can extract more effective information. Therefore, in this article, the combination of autoencoders and the Light Gradient Boosting Machine (LightGBM) is employed to learn the chemical characteristics and ZT values of various materials. The reliability of the model was confirmed by achieving an R2 score of 0.94 during tenfold cross-validation. 130 000 materials were predicted and screened, the temperature dependence of the screened materials was studied in depth, and 13 materials with high ZT values were identified. Four of the 13 most promising candidates identified are existing thermoelectric materials, while nine are ideal candidates for future experimental studies and validation. This work utilizes autoencoders for extensive prediction and screening of promising materials, providing an effective approach for handling high-dimensional material data. [ABSTRACT FROM AUTHOR]

In modern large-scale industrial processes, data are often high dimensional time-dependent due to the frequent sampling, dynamic nature and large number of variables. Appropriate monitoring of such processes allows for efficient decision-making that can improve the baseline of manufacturing companies either through decreasing production costs or enhancing production efficiency. Various latent variable-based control charts have been proposed for addressing high dimensional data; however, many of these methods assume that the data are independent and normally distributed. The violation of these assumptions results in an increased false alarm rate, in addition to the deterioration in the performance of such methods. In this study, we propose a Variational Autoencoder-Long Short Term Memory (VAE-LSTM) deep learning based $ {T^2} $ T 2 chart that integrates the unique features of both VAE and LSTM for intelligent fault detection of time-dependent high dimensional processes. The effectiveness and applicability of the proposed model are demonstrated through extensive simulations, an open-source online dataset, and a real case study. [ABSTRACT FROM AUTHOR]

Designing an incentive compatible auction that maximizes expected revenue is an intricate task. The single-item case was resolved in a seminal piece of work by Myerson in 1981, but more than 40 years later, a full analytical understanding of the optimal design still remains elusive for settings with two or more items. In this work, we initiate the exploration of the use of tools from deep learning for the automated design of optimal auctions. We model an auction as a multi-layer neural network, frame optimal auction design as a constrained learning problem, and show how it can be solved using standard machine learning pipelines. In addition to providing generalization bounds, we present extensive experimental results, recovering essentially all known solutions that come from the theoretical analysis of optimal auction design problems and obtaining novel mechanisms for settings in which the optimal mechanism is unknown. [ABSTRACT FROM AUTHOR]

Disordered molecular systems, such as amorphous catalysts, organic thin films, electrolyte solutions, and water, are at the cutting edge of computational exploration at present. Traditional simulations of such systems at length scales relevant to experiments in practice require a compromise between model accuracy and quality of sampling. To address this problem, we have developed an approach based on generative machine learning called the Morphological Autoregressive Protocol (MAP), which provides computational access to mesoscale disordered molecular configurations at linear cost at generation for materials in which structural correlations decay sufficiently rapidly. The algorithm is implemented using an augmented PixelCNN deep learning architecture that, as we previously demonstrated, produces excellent results in 2 dimensions (2D) for mono-elemental molecular systems. Here, we extend our implementation to multi-elemental 3D and demonstrate performance using water as our test system in two scenarios: (1) liquid water and (2) samples conditioned on the presence of pre-selected motifs. We trained the model on small-scale samples of liquid water produced using path-integral molecular dynamics simulations, including nuclear quantum effects under ambient conditions. MAP-generated water configurations are shown to accurately reproduce the properties of the training set and to produce stable trajectories when used as initial conditions in quantum dynamics simulations. We expect our approach to perform equally well on other disordered molecular systems in which structural correlations decay sufficiently fast while offering unique advantages in situations when the disorder is quenched rather than equilibrated. [ABSTRACT FROM AUTHOR]