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Machine learning techniques are attractive options for developing highly-accurate automated analysis tools for nanomaterials characterization, including high-resolution transmission electron microscopy (HRTEM). However, successfully implementing such machine learning tools can be difficult due to the challenges in procuring sufficiently large, high-quality training datasets from experiments. In this work, we introduce Construction Zone, a Python package for rapidly generating complex nanoscale atomic structures, and develop an end-to-end workflow for creating large simulated databases for training neural networks. Construction Zone enables fast, systematic sampling of realistic nanomaterial structures, and can be used as a random structure generator for simulated databases, which is important for generating large, diverse synthetic datasets. Using HRTEM imaging as an example, we train a series of neural networks on various subsets of our simulated databases to segment nanoparticles and holistically study the data curation process to understand how various aspects of the curated simulated data -- including simulation fidelity, the distribution of atomic structures, and the distribution of imaging conditions -- affect model performance across several experimental benchmarks. Using our results, we are able to achieve state-of-the-art segmentation performance on experimental HRTEM images of nanoparticles from several experimental benchmarks and, further, we discuss robust strategies for consistently achieving high performance with machine learning in experimental settings using purely synthetic data.

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機器(qi)學(xue)(xue)習(Machine Learning)是一個研(yan)(yan)(yan)究(jiu)計(ji)算(suan)學(xue)(xue)習方(fang)法(fa)(fa)的(de)(de)國際論(lun)(lun)壇。該(gai)雜志發表(biao)文(wen)(wen)(wen)章,報告廣泛的(de)(de)學(xue)(xue)習方(fang)法(fa)(fa)應(ying)用(yong)(yong)于各(ge)種學(xue)(xue)習問(wen)(wen)題(ti)的(de)(de)實(shi)質性結(jie)果。該(gai)雜志的(de)(de)特色論(lun)(lun)文(wen)(wen)(wen)描述研(yan)(yan)(yan)究(jiu)的(de)(de)問(wen)(wen)題(ti)和(he)方(fang)法(fa)(fa),應(ying)用(yong)(yong)研(yan)(yan)(yan)究(jiu)和(he)研(yan)(yan)(yan)究(jiu)方(fang)法(fa)(fa)的(de)(de)問(wen)(wen)題(ti)。有(you)關學(xue)(xue)習問(wen)(wen)題(ti)或方(fang)法(fa)(fa)的(de)(de)論(lun)(lun)文(wen)(wen)(wen)通(tong)過(guo)實(shi)證研(yan)(yan)(yan)究(jiu)、理論(lun)(lun)分(fen)析或與(yu)心理現(xian)象的(de)(de)比(bi)較提供了(le)(le)(le)堅實(shi)的(de)(de)支(zhi)持(chi)。應(ying)用(yong)(yong)論(lun)(lun)文(wen)(wen)(wen)展示(shi)了(le)(le)(le)如何(he)應(ying)用(yong)(yong)學(xue)(xue)習方(fang)法(fa)(fa)來解決重要的(de)(de)應(ying)用(yong)(yong)問(wen)(wen)題(ti)。研(yan)(yan)(yan)究(jiu)方(fang)法(fa)(fa)論(lun)(lun)文(wen)(wen)(wen)改進了(le)(le)(le)機器(qi)學(xue)(xue)習的(de)(de)研(yan)(yan)(yan)究(jiu)方(fang)法(fa)(fa)。所(suo)有(you)的(de)(de)論(lun)(lun)文(wen)(wen)(wen)都(dou)以其他研(yan)(yan)(yan)究(jiu)人員(yuan)可以驗證或復制的(de)(de)方(fang)式描述了(le)(le)(le)支(zhi)持(chi)證據。論(lun)(lun)文(wen)(wen)(wen)還詳細說(shuo)明了(le)(le)(le)學(xue)(xue)習的(de)(de)組成(cheng)部分(fen),并討論(lun)(lun)了(le)(le)(le)關于知識表(biao)示(shi)和(he)性能任(ren)務的(de)(de)假(jia)設。 官網地(di)址:

Offline reinforcement learning (RL) aims to optimize policy using collected data without online interactions. Model-based approaches are particularly appealing for addressing offline RL challenges due to their capability to mitigate the limitations of offline data through data generation using models. Prior research has demonstrated that introducing conservatism into the model or Q-function during policy optimization can effectively alleviate the prevalent distribution drift problem in offline RL. However, the investigation into the impacts of conservatism in reward estimation is still lacking. This paper proposes a novel model-based offline RL algorithm, Conservative Reward for model-based Offline Policy optimization (CROP), which conservatively estimates the reward in model training. To achieve a conservative reward estimation, CROP simultaneously minimizes the estimation error and the reward of random actions. Theoretical analysis shows that this conservative reward mechanism leads to a conservative policy evaluation and helps mitigate distribution drift. Experiments on D4RL benchmarks showcase that the performance of CROP is comparable to the state-of-the-art baselines. Notably, CROP establishes an innovative connection between offline and online RL, highlighting that offline RL problems can be tackled by adopting online RL techniques to the empirical Markov decision process trained with a conservative reward. The source code is available with //github.com/G0K0URURI/CROP.git.

In the current study, our purpose is to evaluate the feasibility of applying deep learning (DL) enabled algorithms to quantify bilateral knee biomarkers in healthy controls scanned at 0.55T and compared with 3.0T. The current study assesses the performance of standard in-practice bone, and cartilage segmentation algorithms at 0.55T, both qualitatively and quantitatively, in terms of comparing segmentation performance, areas of improvement, and compartment-wise cartilage thickness values between 0.55T vs. 3.0T. Initial results demonstrate a usable to good technical feasibility of translating existing quantitative deep-learning-based image segmentation techniques, trained on 3.0T, out of 0.55T for knee MRI, in a multi-vendor acquisition environment. Especially in terms of segmenting cartilage compartments, the models perform almost equivalent to 3.0T in terms of Likert ranking. The 0.55T low-field sustainable and easy-to-install MRI, as demonstrated, thus, can be utilized for evaluating knee cartilage thickness and bone segmentations aided by established DL algorithms trained at higher-field strengths out-of-the-box initially. This could be utilized at the far-spread point-of-care locations with a lack of radiologists available to manually segment low-field images, at least till a decent base of low-field data pool is collated. With further fine-tuning with manual labeling of low-field data or utilizing synthesized higher SNR images from low-field images, OA biomarker quantification performance is potentially guaranteed to be further improved.

We study parallel fault-tolerant quantum computing for families of homological quantum low-density parity-check (LDPC) codes defined on 3-manifolds with constant or almost-constant encoding rate. We derive generic formula for a transversal $T$ gate of color codes on general 3-manifolds, which acts as collective non-Clifford logical CCZ gates on any triplet of logical qubits with their logical-$X$ membranes having a $\mathbb{Z}_2$ triple intersection at a single point. The triple intersection number is a topological invariant, which also arises in the path integral of the emergent higher symmetry operator in a topological quantum field theory: the $\mathbb{Z}_2^3$ gauge theory. Moreover, the transversal $S$ gate of the color code corresponds to a higher-form symmetry supported on a codimension-1 submanifold, giving rise to exponentially many addressable and parallelizable logical CZ gates. We have developed a generic formalism to compute the triple intersection invariants for 3-manifolds and also study the scaling of the Betti number and systoles with volume for various 3-manifolds, which translates to the encoding rate and distance. We further develop three types of LDPC codes supporting such logical gates: (1) A quasi-hyperbolic code from the product of 2D hyperbolic surface and a circle, with almost-constant rate $k/n=O(1/\log(n))$ and $O(\log(n))$ distance; (2) A homological fibre bundle code with $O(1/\log^{\frac{1}{2}}(n))$ rate and $O(\log^{\frac{1}{2}}(n))$ distance; (3) A specific family of 3D hyperbolic codes: the Torelli mapping torus code, constructed from mapping tori of a pseudo-Anosov element in the Torelli subgroup, which has constant rate while the distance scaling is currently unknown. We then show a generic constant-overhead scheme for applying a parallelizable universal gate set with the aid of logical-$X$ measurements.

Multiobjective evolutionary algorithms (MOEAs) are major methods for solving multiobjective optimization problems (MOPs). Many MOEAs have been proposed in the past decades, of which the search operators need a carefully handcrafted design with domain knowledge. Recently, some attempts have been made to replace the manually designed operators in MOEAs with learning-based operators (e.g., neural network models). However, much effort is still required for designing and training such models, and the learned operators might not generalize well on new problems. To tackle the above challenges, this work investigates a novel approach that leverages the powerful large language model (LLM) to design MOEA operators. With proper prompt engineering, we successfully let a general LLM serve as a black-box search operator for decomposition-based MOEA (MOEA/D) in a zero-shot manner. In addition, by learning from the LLM behavior, we further design an explicit white-box operator with randomness and propose a new version of decomposition-based MOEA, termed MOEA/D-LO. Experimental studies on different test benchmarks show that our proposed method can achieve competitive performance with widely used MOEAs. It is also promising to see the operator only learned from a few instances can have robust generalization performance on unseen problems with quite different patterns and settings. The results reveal the potential benefits of using pre-trained LLMs in the design of MOEAs.

Bagging is a commonly used ensemble technique in statistics and machine learning to improve the performance of prediction procedures. In this paper, we study the prediction risk of variants of bagged predictors under the proportional asymptotics regime, in which the ratio of the number of features to the number of observations converges to a constant. Specifically, we propose a general strategy to analyze the prediction risk under squared error loss of bagged predictors using classical results on simple random sampling. Specializing the strategy, we derive the exact asymptotic risk of the bagged ridge and ridgeless predictors with an arbitrary number of bags under a well-specified linear model with arbitrary feature covariance matrices and signal vectors. Furthermore, we prescribe a generic cross-validation procedure to select the optimal subsample size for bagging and discuss its utility to eliminate the non-monotonic behavior of the limiting risk in the sample size (i.e., double or multiple descents). In demonstrating the proposed procedure for bagged ridge and ridgeless predictors, we thoroughly investigate the oracle properties of the optimal subsample size and provide an in-depth comparison between different bagging variants.

Forced alignment systems automatically determine boundaries between segments in speech data, given an orthographic transcription. These tools are commonplace in phonetics to facilitate the use of speech data that would be infeasible to manually transcribe and segment. In the present paper, we describe a new neural network-based forced alignment system, the Mason-Alberta Phonetic Segmenter (MAPS). The MAPS aligner serves as a testbed for two possible improvements we pursue for forced alignment systems. The first is treating the acoustic model in a forced aligner as a tagging task, rather than a classification task, motivated by the common understanding that segments in speech are not truly discrete and commonly overlap. The second is an interpolation technique to allow boundaries more precise than the common 10 ms limit in modern forced alignment systems. We compare configurations of our system to a state-of-the-art system, the Montreal Forced Aligner. The tagging approach did not generally yield improved results over the Montreal Forced Aligner. However, a system with the interpolation technique had a 27.92% increase relative to the Montreal Forced Aligner in the amount of boundaries within 10 ms of the target on the test set. We also reflect on the task and training process for acoustic modeling in forced alignment, highlighting how the output targets for these models do not match phoneticians' conception of similarity between phones and that reconciliation of this tension may require rethinking the task and output targets or how speech itself should be segmented.

Deep neural network based recommendation systems have achieved great success as information filtering techniques in recent years. However, since model training from scratch requires sufficient data, deep learning-based recommendation methods still face the bottlenecks of insufficient data and computational inefficiency. Meta-learning, as an emerging paradigm that learns to improve the learning efficiency and generalization ability of algorithms, has shown its strength in tackling the data sparsity issue. Recently, a growing number of studies on deep meta-learning based recommenddation systems have emerged for improving the performance under recommendation scenarios where available data is limited, e.g. user cold-start and item cold-start. Therefore, this survey provides a timely and comprehensive overview of current deep meta-learning based recommendation methods. Specifically, we propose a taxonomy to discuss existing methods according to recommendation scenarios, meta-learning techniques, and meta-knowledge representations, which could provide the design space for meta-learning based recommendation methods. For each recommendation scenario, we further discuss technical details about how existing methods apply meta-learning to improve the generalization ability of recommendation models. Finally, we also point out several limitations in current research and highlight some promising directions for future research in this area.

Multiple instance learning (MIL) is a powerful tool to solve the weakly supervised classification in whole slide image (WSI) based pathology diagnosis. However, the current MIL methods are usually based on independent and identical distribution hypothesis, thus neglect the correlation among different instances. To address this problem, we proposed a new framework, called correlated MIL, and provided a proof for convergence. Based on this framework, we devised a Transformer based MIL (TransMIL), which explored both morphological and spatial information. The proposed TransMIL can effectively deal with unbalanced/balanced and binary/multiple classification with great visualization and interpretability. We conducted various experiments for three different computational pathology problems and achieved better performance and faster convergence compared with state-of-the-art methods. The test AUC for the binary tumor classification can be up to 93.09% over CAMELYON16 dataset. And the AUC over the cancer subtypes classification can be up to 96.03% and 98.82% over TCGA-NSCLC dataset and TCGA-RCC dataset, respectively.

Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.

Deep learning constitutes a recent, modern technique for image processing and data analysis, with promising results and large potential. As deep learning has been successfully applied in various domains, it has recently entered also the domain of agriculture. In this paper, we perform a survey of 40 research efforts that employ deep learning techniques, applied to various agricultural and food production challenges. We examine the particular agricultural problems under study, the specific models and frameworks employed, the sources, nature and pre-processing of data used, and the overall performance achieved according to the metrics used at each work under study. Moreover, we study comparisons of deep learning with other existing popular techniques, in respect to differences in classification or regression performance. Our findings indicate that deep learning provides high accuracy, outperforming existing commonly used image processing techniques.

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