Decision trees are commonly used predictive models due to their flexibility and interpretability. This paper is directed at quantifying the uncertainty of decision tree predictions by employing a Bayesian inference approach. This is challenging because these approaches need to explore both the tree structure space and the space of decision parameters associated with each tree structure. This has been handled by using Markov Chain Monte Carlo (MCMC) methods, where a Markov Chain is constructed to provide samples from the desired Bayesian estimate. Importantly, the structure and the decision parameters are tightly coupled; small changes in the tree structure can demand vastly different decision parameters to provide accurate predictions. A challenge for existing MCMC approaches is proposing joint changes in both the tree structure and the decision parameters that result in efficient sampling. This paper takes a different approach, where each distinct tree structure is associated with a unique set of decision parameters. The proposed approach, entitled DCC-Tree, is inspired by the work in Zhou et al. [23] for probabilistic programs and Cochrane et al. [4] for Hamiltonian Monte Carlo (HMC) based sampling for decision trees. Results show that DCC-Tree performs comparably to other HMC-based methods and better than existing Bayesian tree methods while improving on consistency and reducing the per-proposal complexity.

Artificial intelligence (AI) techniques are widely applied in the life sciences. However, applying innovative AI techniques to understand and deconvolute biological complexity is hindered by the learning curve for life science scientists to understand and use computing languages. An open-source, user-friendly interface for AI models, that does not require programming skills to analyze complex biological data will be extremely valuable to the bioinformatics community. With easy access to different sequencing technologies and increased interest in different 'omics' studies, the number of biological datasets being generated has increased and analyzing these high-throughput datasets is computationally demanding. The majority of AI libraries today require advanced programming skills as well as machine learning, data preprocessing, and visualization skills. In this research, we propose a web-based end-to-end pipeline that is capable of preprocessing, training, evaluating, and visualizing machine learning (ML) models without manual intervention or coding expertise. By integrating traditional machine learning and deep neural network models with visualizations, our library assists in recognizing, classifying, clustering, and predicting a wide range of multi-modal, multi-sensor datasets, including images, languages, and one-dimensional numerical data, for drug discovery, pathogen classification, and medical diagnostics.

Machine learning force fields (MLFFs) have emerged as a promising approach to bridge the accuracy of quantum mechanical methods and the efficiency of classical force fields. However, the abundance of MLFF models and the challenge of accurately predicting atomic forces pose significant obstacles in their practical application. In this paper, we propose a novel ensemble learning framework, EL-MLFFs, which leverages the stacking method to integrate predictions from diverse MLFFs and enhance force prediction accuracy. By constructing a graph representation of molecular structures and employing a graph neural network (GNN) as the meta-model, EL-MLFFs effectively captures atomic interactions and refines force predictions. We evaluate our approach on two distinct datasets: methane molecules and methanol adsorbed on a Cu(100) surface. The results demonstrate that EL-MLFFs significantly improves force prediction accuracy compared to individual MLFFs, with the ensemble of all eight models yielding the best performance. Moreover, our ablation study highlights the crucial roles of the residual network and graph attention layers in the model's architecture. The EL-MLFFs framework offers a promising solution to the challenges of model selection and force prediction accuracy in MLFFs, paving the way for more reliable and efficient molecular simulations.

This paper investigates efficient distributed training of a Federated Learning~(FL) model over a wireless network of wireless devices. The communication iterations of the distributed training algorithm may be substantially deteriorated or even blocked by the effects of the devices' background traffic, packet losses, congestion, or latency. We abstract the communication-computation impacts as an `iteration cost' and propose a cost-aware causal FL algorithm~(FedCau) to tackle this problem. We propose an iteration-termination method that trade-offs the training performance and networking costs. We apply our approach when clients use the slotted-ALOHA, the carrier-sense multiple access with collision avoidance~(CSMA/CA), and the orthogonal frequency-division multiple access~(OFDMA) protocols. We show that, given a total cost budget, the training performance degrades as either the background communication traffic or the dimension of the training problem increases. Our results demonstrate the importance of proactively designing optimal cost-efficient stopping criteria to avoid unnecessary communication-computation costs to achieve only a marginal FL training improvement. We validate our method by training and testing FL over the MNIST dataset. Finally, we apply our approach to existing communication efficient FL methods from the literature, achieving further efficiency. We conclude that cost-efficient stopping criteria are essential for the success of practical FL over wireless networks.

Modeling long-range dependencies in sequential data is a crucial step in sequence learning. A recently developed model, the Structured State Space (S4), demonstrated significant effectiveness in modeling long-range sequences. However, It is unclear whether the success of S4 can be attributed to its intricate parameterization and HiPPO initialization or simply due to State Space Models (SSMs). To further investigate the potential of the deep SSMs, we start with exponential smoothing (ETS), a simple SSM, and propose a stacked architecture by directly incorporating it into an element-wise MLP. We augment simple ETS with additional parameters and complex field to reduce the inductive bias. Despite increasing less than 1\% of parameters of element-wise MLP, our models achieve comparable results to S4 on the LRA benchmark.

We investigate the use of a stratified sampling approach for LIME Image, a popular model-agnostic explainable AI method for computer vision tasks, in order to reduce the artifacts generated by typical Monte Carlo sampling. Such artifacts are due to the undersampling of the dependent variable in the synthetic neighborhood around the image being explained, which may result in inadequate explanations due to the impossibility of fitting a linear regressor on the sampled data. We then highlight a connection with the Shapley theory, where similar arguments about undersampling and sample relevance were suggested in the past. We derive all the formulas and adjustment factors required for an unbiased stratified sampling estimator. Experiments show the efficacy of the proposed approach.

In time series forecasting, effectively disentangling intricate temporal patterns is crucial. While recent works endeavor to combine decomposition techniques with deep learning, multiple frequencies may still be mixed in the decomposed components, e.g., trend and seasonal. Furthermore, frequency domain analysis methods, e.g., Fourier and wavelet transforms, have limitations in resolution in the time domain and adaptability. In this paper, we propose D-PAD, a deep-shallow multi-frequency patterns disentangling neural network for time series forecasting. Specifically, a multi-component decomposing (MCD) block is introduced to decompose the series into components with different frequency ranges, corresponding to the "shallow" aspect. A decomposition-reconstruction-decomposition (D-R-D) module is proposed to progressively extract the information of frequencies mixed in the components, corresponding to the "deep" aspect. After that, an interaction and fusion (IF) module is used to further analyze the components. Extensive experiments on seven real-world datasets demonstrate that D-PAD achieves the state-of-the-art performance, outperforming the best baseline by an average of 9.48% and 7.15% in MSE and MAE, respectively.

Sugarcane, a key crop for the world's sugar industry, is prone to several diseases that have a substantial negative influence on both its yield and quality. To effectively manage and implement preventative initiatives, diseases must be detected promptly and accurately. In this study, we present a unique model called sugarcaneNet2024 that outperforms previous methods for automatically and quickly detecting sugarcane disease through leaf image processing. Our proposed model consolidates an optimized weighted average ensemble of seven customized and LASSO-regularized pre-trained models, particularly InceptionV3, InceptionResNetV2, DenseNet201, DenseNet169, Xception, and ResNet152V2. Initially, we added three more dense layers with 0.0001 LASSO regularization, three 30% dropout layers, and three batch normalizations with renorm enabled at the bottom of these pre-trained models to improve the performance. The accuracy of sugarcane leaf disease classification was greatly increased by this addition. Following this, several comparative studies between the average ensemble and individual models were carried out, indicating that the ensemble technique performed better. The average ensemble of all modified pre-trained models produced outstanding outcomes: 100%, 99%, 99%, and 99.45% for f1 score, precision, recall, and accuracy, respectively. Performance was further enhanced by the implementation of an optimized weighted average ensemble technique incorporated with grid search. This optimized sugarcaneNet2024 model performed the best for detecting sugarcane diseases, having achieved accuracy, precision, recall, and F1 score of 99.67%, 100%, 100%, and 100% , respectively.

Background and objective: Employing deep learning models in critical domains such as medical imaging poses challenges associated with the limited availability of training data. We present a strategy for improving the performance and generalization capabilities of models trained in low-data regimes. Methods: The proposed method starts with a pre-training phase, where features learned in a self-supervised learning setting are disentangled to improve the robustness of the representations for downstream tasks. We then introduce a meta-fine-tuning step, leveraging related classes between meta-training and meta-testing phases but varying the granularity level. This approach aims to enhance the model's generalization capabilities by exposing it to more challenging classification tasks during meta-training and evaluating it on easier tasks but holding greater clinical relevance during meta-testing. We demonstrate the effectiveness of the proposed approach through a series of experiments exploring several backbones, as well as diverse pre-training and fine-tuning schemes, on two distinct medical tasks, i.e., classification of prostate cancer aggressiveness from MRI data and classification of breast cancer malignity from microscopic images. Results: Our results indicate that the proposed approach consistently yields superior performance w.r.t. ablation experiments, maintaining competitiveness even when a distribution shift between training and evaluation data occurs. Conclusion: Extensive experiments demonstrate the effectiveness and wide applicability of the proposed approach. We hope that this work will add another solution to the arsenal of addressing learning issues in data-scarce imaging domains.

Binary classification is a well-known problem in supervised learning, with applications in numerous important domains such as marketing, finance, natural language processing and medicine. The traditional binary classification problem aims to learn a decision rule that maps feature vectors to binary labels 1, with the aim of predicting a true underlying label for a feature vector. For example, features may correspond to identifying information of customers of a bank who apply for a loan, and in this context the label may indicate whether the bank will approve or deny the loan. The true underlying label, whether the bank should approve or deny given all future outcomes, is unknown at the time of the loan application, which necessitates the need to use a classification rule. Like the example above, binary classification is now regularly applied to various applications involving human agents. Customers obviously prefer that their loan application be approved rather than denied, and in many other applications there may similarly be one label that is preferred by agents over the other. One can imagine that in practice this leads to strategic behavior of agents, where feature vectors are manipulated in order to achieve the desired label prediction. Of course, there is often also a cost associated with manipulation, so agents may manipulate only if the payoff for achieving the desirable label is worth the cost.