pwc-archive/papers-with-abstracts huggingface dataset:
Self-supervised Domain Adaptation for Breaking the Limits of Low-quality Fundus Image Quality Enhancement
Authors: Qingshan Hou, Peng Cao, Jiaqi Wang, Xiaoli Liu, Jinzhu Yang, Osmar R. Zaiane
Date: 2023-01-17 00:00:00
Tasks: Domain Adaptation, Image Enhancement

Retinal fundus images have been applied for the diagnosis and screening of eye diseases, such as Diabetic Retinopathy (DR) or Diabetic Macular Edema (DME). However, both low-quality fundus images and style inconsistency potentially increase uncertainty in the diagnosis of fundus disease and even lead to misdiagnosis by ophthalmologists. Most of the existing image enhancement methods mainly focus on improving the image quality by leveraging the guidance of high-quality images, which is difficult to be collected in medical applications. In this paper, we tackle image quality enhancement in a fully unsupervised setting, i.e., neither paired images nor high-quality images. To this end, we explore the potential of the self-supervised task for improving the quality of fundus images without the requirement of high-quality reference images. Specifically, we construct multiple patch-wise domains via an auxiliary pre-trained quality assessment network and a style clustering. To achieve robust low-quality image enhancement and address style inconsistency, we formulate two self-supervised domain adaptation tasks to disentangle the features of image content, low-quality factor and style information by exploring intrinsic supervision signals within the low-quality images. Extensive experiments are conducted on EyeQ and Messidor datasets, and results show that our DASQE method achieves new state-of-the-art performance when only low-quality images are available.
From Isolation to Collaboration: Federated Class-Heterogeneous Learning for Chest X-Ray Classification
Authors: Pranav Kulkarni, Adway Kanhere, Paul H. Yi, Vishwa S. Parekh
Date: 2023-01-17 00:00:00
Tasks: Federated Learning, X-ray Classification

Federated learning (FL) is a promising paradigm to collaboratively train a global chest x-ray (CXR) classification model using distributed datasets while preserving patient privacy. A significant, yet relatively underexplored, challenge in FL is class-heterogeneity, where clients have different sets of classes. We propose surgical aggregation, a FL method that uses selective aggregation to collaboratively train a global model using distributed, class-heterogeneous datasets. Unlike other methods, our method does not rely on the assumption that clients share the same classes as other clients, know the classes of other clients, or have access to a fully annotated dataset. We evaluate surgical aggregation using class-heterogeneous CXR datasets across IID and non-IID settings. Our results show that our method outperforms current methods and has better generalizability.
How multiple weak species jeopardise biodiversity in spatial rock-paper-scissors models
Authors: J. Menezes, R. Barbalho
Date: 2023-01-17 00:00:00

We study generalised rock-paper-scissors models with an arbitrary odd number N \geq 5 of species, among which n are weak, with 2 \leq n \leq (N-1)/2. Because of the species' weakness, the probability of individuals conquering territory in the cyclic spatial game is low. Running stochastic simulations, we study the role of unevenness in the rock-paper-scissors game in spatial patterns and population dynamics, considering diverse models where the weak species are in different positions in the cyclic game order. Studying systems with five and seven species, we discover that the individuals' spatial organisation arising from the pattern formation process determines the stability of the cyclic game with multiple weak species. Our outcomes show that the presence of species unbalances the spatial distribution of organisms of the same species bringing consequences on territorial dominance, with the predominant species being determined by the position in the cyclic game order. Our simulations elucidate that, in general, the further apart the regions inhabited by different weak species are, the less the coexistence between the species is jeopardised. We show that if multiple weak species occupy adjacent spatial domains, the unevenness in the cyclic game is reinforced, maximising the chances of biodiversity loss. Our discoveries may also be helpful to biologists in comprehending systems where weak species unbalance biodiversity stability.
Ensemble Reservoir Computing for Dynamical Systems: Prediction of Phase-Space Stable Region for Hadron Storage Rings
Authors: Maxime Casanova, Barbara Dalena, Luca Bonaventura, Massimo Giovannozzi
Date: 2023-01-17 00:00:00

We investigate the ability of an ensemble reservoir computing approach to predict the long-term behaviour of the phase-space region in which the motion of charged particles in hadron storage rings is bounded, the so-called dynamic aperture. Currently, the calculation of the phase-space stability region of hadron storage rings is performed through direct computer simulations, which are resource- and time-intensive processes. Echo State Networks (ESN) are a class of recurrent neural networks that are computationally effective, since they avoid backpropagation and require only cross-validation. Furthermore, they have been proven to be universal approximants of dynamical systems. In this paper, we present the performance reached by ESN based on an ensemble approach for the prediction of the phase-space stability region and compare it with analytical scaling laws based on the stability-time estimate of the Nekhoroshev theorem for Hamiltonian systems. We observe that the proposed ESN approach is capable of effectively predicting the time evolution of the extent of the dynamic aperture, improving the predictions by analytical scaling laws, thus providing an efficient surrogate model.
Recent advances in artificial intelligence for retrosynthesis
Authors: Zipeng Zhong, Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Tingjun Hou, Mingli Song
Date: 2023-01-14 00:00:00
Tasks: Multi-step retrosynthesis, Retrosynthesis

Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules. Conventional rule-based or expert-based computer-aided synthesis has obvious limitations, such as high labor costs and limited search space. In recent years, dramatic breakthroughs driven by artificial intelligence have revolutionized retrosynthesis. Here we aim to present a comprehensive review of recent advances in AI-based retrosynthesis. For single-step and multi-step retrosynthesis both, we first list their goal and provide a thorough taxonomy of existing methods. Afterwards, we analyze these methods in terms of their mechanism and performance, and introduce popular evaluation metrics for them, in which we also provide a detailed comparison among representative methods on several public datasets. In the next part we introduce popular databases and established platforms for retrosynthesis. Finally, this review concludes with a discussion about promising research directions in this field.
GAR: Generalized Autoregression for Multi-Fidelity Fusion
Authors: Yuxin Wang, Zheng Xing, Wei W. Xing
Date: 2023-01-13 00:00:00

In many scientific research and engineering applications where repeated simulations of complex systems are conducted, a surrogate is commonly adopted to quickly estimate the whole system. To reduce the expensive cost of generating training examples, it has become a promising approach to combine the results of low-fidelity (fast but inaccurate) and high-fidelity (slow but accurate) simulations. Despite the fast developments of multi-fidelity fusion techniques, most existing methods require particular data structures and do not scale well to high-dimensional output. To resolve these issues, we generalize the classic autoregression (AR), which is wildly used due to its simplicity, robustness, accuracy, and tractability, and propose generalized autoregression (GAR) using tensor formulation and latent features. GAR can deal with arbitrary dimensional outputs and arbitrary multifidelity data structure to satisfy the demand of multi-fidelity fusion for complex problems; it admits a fully tractable likelihood and posterior requiring no approximate inference and scales well to high-dimensional problems. Furthermore, we prove the autokrigeability theorem based on GAR in the multi-fidelity case and develop CIGAR, a simplified GAR with the exact predictive mean accuracy with computation reduction by a factor of d 3, where d is the dimensionality of the output. The empirical assessment includes many canonical PDEs and real scientific examples and demonstrates that the proposed method consistently outperforms the SOTA methods with a large margin (up to 6x improvement in RMSE) with only a couple high-fidelity training samples.
Identifying Time Lag in Dynamical Systems with Copula Entropy based Transfer Entropy
Authors: Jian Ma
Date: 2023-01-15 00:00:00

Time lag between variables is a key characteristics of dynamical systems in different fields and identifying such time lag is an important problem in complex systems with many applications. Transfer Entropy (TE) was proposed as a tool for time lag identification recently. Unfortunately, estimating TE has been a notoriously difficult problem. Copula Entropy (CE) is a measure of statistical independence and it was proved that TE can be represented with only CE. Therefore, a non-parametric estimator of TE based on CE was proposed according to such representation recently. In this paper we propose to use the CE-based estimator of TE to identify time lag in dynamical systems. Both simulated and real data are used to verify the effectiveness of the proposed method in the experiments. Experimental results show that the proposed method can identify the time lags in the four simulated systems. The real data experiment with the data on power consumption of the Tetouan city also demonstrates that our method can identify the pattern of time lags through the estimated TE from the weather factors to the power consumption of the city.
Generalized Neural Closure Models with Interpretability
Authors: Abhinav Gupta, Pierre F. J. Lermusiaux
Date: 2023-01-15 00:00:00

Improving the predictive capability and computational cost of dynamical models is often at the heart of augmenting computational physics with machine learning (ML). However, most learning results are limited in interpretability and generalization over different computational grid resolutions, initial and boundary conditions, domain geometries, and physical or problem-specific parameters. In the present study, we simultaneously address all these challenges by developing the novel and versatile methodology of unified neural partial delay differential equations. We augment existing/low-fidelity dynamical models directly in their partial differential equation (PDE) forms with both Markovian and non-Markovian neural network (NN) closure parameterizations. The melding of the existing models with NNs in the continuous spatiotemporal space followed by numerical discretization automatically allows for the desired generalizability. The Markovian term is designed to enable extraction of its analytical form and thus provides interpretability. The non-Markovian terms allow accounting for inherently missing time delays needed to represent the real world. We obtain adjoint PDEs in the continuous form, thus enabling direct implementation across differentiable and non-differentiable computational physics codes, different ML frameworks, and treatment of nonuniformly-spaced spatiotemporal training data. We demonstrate the new generalized neural closure models (gnCMs) framework using four sets of experiments based on advecting nonlinear waves, shocks, and ocean acidification models. Our learned gnCMs discover missing physics, find leading numerical error terms, discriminate among candidate functional forms in an interpretable fashion, achieve generalization, and compensate for the lack of complexity in simpler models. Finally, we analyze the computational advantages of our new framework.
Tomographic imaging of microvasculature with a purpose-designed, polymeric X-ray contrast agent
Authors: Willy Kuo, Ngoc An Le, Bernhard Spingler, Georg Schulz, Bert Müller, Vartan Kurtcuoglu
Date: 2023-01-16 00:00:00

Imaging of microvasculature is primarily performed with X-ray contrast agents, owing to the wide availability of absorption-contrast laboratory source microCT compared to phase contrast capable devices. Standard commercial contrast agents used in angiography are not suitable for high-resolution imaging ex vivo, however, as they are small molecular compounds capable of diffusing through blood vessel walls within minutes. Large nanoparticle-based blood pool contrast agents on the other hand exhibit problems with aggregation, resulting in clogging in the smallest blood vessels. Injection with solidifying plastic resins has, therefore, remained the gold standard for microvascular imaging, despite the considerable amount of training and optimization needed to properly perfuse the viscous compounds. Even with optimization, frequent gas and water inclusions commonly result in interrupted vessel segments. This lack of suitable compounds has led us to develop the polymeric, cross-linkable X-ray contrast agent XlinCA. As a water-soluble organic molecule, aggregation and inclusions are inherently avoided. High molecular weight allows it to be retained even in the highly fenestrated vasculature of the kidney filtration system. It can be covalently crosslinked using the same aldehydes used in tissue fixation protocols, leading to stable and permanent contrast. These properties allowed us to image whole mice and individual organs in 6 to 12-month-old C57BL/6J mice without requiring lengthy optimizations of injection rates and pressures, while at the same time achieving greatly improved filling of the vasculature compared to resin-based vascular casting. This work aims at illuminating the rationales, processes and challenges involved in creating this recently developed contrast agent.
Efficient data transport over multimode light-pipes with Megapixel images using differentiable ray tracing and Machine-learning
Authors: Joowon Lim, Jannes Gladrow, Douglas Kelly, Greg O'Shea, Govert Verkes, Ioan Stefanovici, Sebastian Nowozin, Benn Thomsen
Date: 2023-01-16 00:00:00
Tasks: Image Retrieval, Retrieval, Vocal Bursts Intensity Prediction

Retrieving images transmitted through multi-mode fibers is of growing interest, thanks to their ability to confine and transport light efficiently in a compact system. Here, we demonstrate machine-learning-based decoding of large-scale digital images (pages), maximizing page capacity for optical storage applications. Using a millimeter-sized square cross-section waveguide, we image an 8-bit spatial light modulator, presenting data as a matrix of symbols. Normally, decoders will incur a prohibitive O(n^2) computational scaling to decode n symbols in spatially scrambled data. However, by combining a digital twin of the setup with a U-Net, we can retrieve up to 66 kB using efficient convolutional operations only. We compare trainable ray-tracing-based with eigenmode-based twins and show the former to be superior thanks to its ability to overcome the simulation-to-experiment gap by adjusting to optical imperfections. We train the pipeline end-to-end using a differentiable mutual-information estimator based on the von-Mises distribution, generally applicable to phase-coding channels.
Deep-learning-based on-chip rapid spectral imaging with high spatial resolution
Authors: Jiawei Yang, Kaiyu Cui, Yidong Huang, Wei zhang, Xue Feng, Fang Liu
Date: 2023-01-16 00:00:00
Tasks: Autonomous Driving, Metamerism, Spectral Reconstruction

Spectral imaging extends the concept of traditional color cameras to capture images across multiple spectral channels and has broad application prospects. Conventional spectral cameras based on scanning methods suffer from low acquisition speed and large volume. On-chip computational spectral imaging based on metasurface filters provides a promising scheme for portable applications, but endures long computation time for point-by-point iterative spectral reconstruction and mosaic effect in the reconstructed spectral images. In this study, we demonstrated on-chip rapid spectral imaging eliminating the mosaic effect in the spectral image by deep-learning-based spectral data cube reconstruction. We experimentally achieved four orders of magnitude speed improvement than iterative spectral reconstruction and high fidelity of spectral reconstruction over 99% for a standard color board. In particular, we demonstrated video-rate spectral imaging for moving objects and outdoor driving scenes with good performance for recognizing metamerism, where the concolorous sky and white cars can be distinguished via their spectra, showing great potential for autonomous driving and other practical applications in the field of intelligent perception.
Statistical analysis of word flow among five Indo-European languages
Authors: Josué Ely Molina, Jorge Flores, Carlos Gershenson, Carlos Pineda
Date: 2023-01-17 00:00:00

A recent increase in data availability has allowed the possibility to perform different statistical linguistic studies. Here we use the Google Books Ngram dataset to analyze word flow among English, French, German, Italian, and Spanish. We study what we define as ``migrant words'', a type of loanwords that do not change their spelling. We quantify migrant words from one language to another for different decades, and notice that most migrant words can be aggregated in semantic fields and associated to historic events. We also study the statistical properties of accumulated migrant words and their rank dynamics. We propose a measure of use of migrant words that could be used as a proxy of cultural influence. Our methodology is not exempt of caveats, but our results are encouraging to promote further studies in this direction.
Predictive Modeling of Coronal Hole Areas Using Long Short-Term Memory Networks
Authors: Juyoung Yun
Date: 2023-01-17 00:00:00
Tasks: Time Series, Time Series Analysis

In the era of space exploration, the implications of space weather have become increasingly evident. Central to this is the phenomenon of coronal holes, which can significantly influence the functioning of satellites and aircraft. These coronal holes, present on the sun, are distinguished by their open magnetic field lines and comparatively cooler temperatures, leading to the emission of solar winds at heightened rates. To anticipate the effects of these coronal holes on Earth, our study harnesses computer vision to pinpoint the coronal hole regions and estimate their dimensions using imagery from the Solar Dynamics Observatory (SDO). Further, we deploy deep learning methodologies, specifically the Long Short-Term Memory (LSTM) approach, to analyze the trends in the data related to the area of the coronal holes and predict their dimensions across various solar regions over a span of seven days. By evaluating the time series data concerning the area of the coronal holes, our research seeks to uncover patterns in the behavior of coronal holes and comprehend their potential influence on space weather occurrences. This investigation marks a pivotal stride towards bolstering our capacity to anticipate and brace for space weather events that could have ramifications for Earth and its technological apparatuses.
The quantum cost function concentration dependency on the parametrization expressivity
Authors: Lucas Friedrich, Jonas Maziero
Date: 2023-01-17 00:00:00
Tasks: Quantum Machine Learning

Although we are currently in the era of noisy intermediate scale quantum devices, several studies are being conducted with the aim of bringing machine learning to the quantum domain. Currently, quantum variational circuits are one of the main strategies used to build such models. However, despite its widespread use, we still do not know what are the minimum resources needed to create a quantum machine learning model. In this article, we analyze how the expressiveness of the parametrization affects the cost function. We analytically show that the more expressive the parametrization is, the more the cost function will tend to concentrate around a value that depends both on the chosen observable and on the number of qubits used. For this, we initially obtain a relationship between the expressiveness of the parametrization and the mean value of the cost function. Afterwards, we relate the expressivity of the parametrization with the variance of the cost function. Finally, we show some numerical simulation results that confirm our theoretical-analytical predictions. To the best of our knowledge, this is the first time that these two important aspects of quantum neural networks are explicitly connected.
Hybrid quantum-classical convolutional neural networks to improve molecular protein binding affinity predictions
Authors: L. Domingo, M. Djukic, C. Johnson, F. Borondo
Date: 2023-01-16 00:00:00
Tasks: Drug Discovery, Quantum Machine Learning

One of the main challenges in drug discovery is to find molecules that bind specifically and strongly to their target protein while having minimal binding to other proteins. By predicting binding affinity, it is possible to identify the most promising candidates from a large pool of potential compounds, reducing the number of compounds that need to be tested experimentally. Recently, deep learning methods have shown superior performance than traditional computational methods for making accurate predictions on large datasets. However, the complexity and time-consuming nature of these methods have limited their usage and development. Quantum machine learning is an emerging technology that has the potential to improve many classical machine learning algorithms. In this work we present a hybrid quantum-classical convolutional neural network, which is able to reduce by 20% the complexity of the classical network while maintaining optimal performance in the predictions. Additionally, it results in a significant time savings of up to 40% in the training process, which means a meaningful speed up of the drug discovery process.
Testing Firm Conduct
Authors: Marco Duarte, Lorenzo Magnolfi, Mikkel Sølvsten, Christopher Sullivan
Date: 2023-01-17 00:00:00
Tasks: Diagnostic, Model Selection

Evaluating policy in imperfectly competitive markets requires understanding firm behavior. While researchers test conduct via model selection and assessment, we present advantages of Rivers and Vuong (2002) (RV) model selection under misspecification. However, degeneracy of RV invalidates inference. With a novel definition of weak instruments for testing, we connect degeneracy to instrument strength, derive weak instrument properties of RV, and provide a diagnostic for weak instruments by extending the framework of Stock and Yogo (2005) to model selection. We test vertical conduct (Villas-Boas, 2007) using common instrument sets. Some are weak, providing no power. Strong instruments support manufacturers setting retail prices.
Resolving the Conflict on Conduct Parameter Estimation in Homogeneous Goods Markets between Bresnahan (1982) and Perloff and Shen (2012)
Authors: Yuri Matsumura, Suguru Otani
Date: 2023-01-17 00:00:00
Tasks: parameter estimation

We revisit conduct parameter estimation in homogeneous goods markets to resolve the conflict between Bresnahan (1982) and Perloff and Shen (2012) regarding the identification and the estimation of conduct parameters. We point out that Perloff and Shen's (2012) proof is incorrect and its simulation setting is invalid. Our simulation shows that estimation becomes accurate when demand shifters are properly added in supply estimation and sample sizes are increased, supporting Bresnahan (1982).