Reconstructing unstable heavy particles requires sophisticated techniques to sift through the large number of possible permutations for assignment of detector objects to the underlying partons. An approach based on a generalized attention mechanism, symmetry preserving attention networks (Spa-Net), has been previously applied to top quark pair decays at the Large Hadron Collider which produce only hadronic jets. Here we extend the Spa-Net architecture to consider multiple input object types, such as leptons, as well as global event features, such as the missing transverse momentum. In addition, we provide regression and classification outputs to supplement the parton assignment. We explore the performance of the extended capability of Spa-Net in the context of semi-leptonic decays of top quark pairs as well as top quark pairs produced in association with a Higgs boson. We find significant improvements in the power of three representative studies: a search for ttH, a measurement of the top quark mass, and a search for a heavy Z' decaying to top quark pairs. We present ablation studies to provide insight on what the network has learned in each case.

Large language models (LLMs) have emerged as a widely-used tool for information seeking, but their generated outputs are prone to hallucination. In this work, our aim is to allow LLMs to generate text with citations, improving their factual correctness and verifiability. Existing work mainly relies on commercial search engines and human evaluation, making it challenging to reproduce and compare different modeling approaches. We propose ALCE, the first benchmark for Automatic LLMs' Citation Evaluation. ALCE collects a diverse set of questions and retrieval corpora and requires building end-to-end systems to retrieve supporting evidence and generate answers with citations. We develop automatic metrics along three dimensions -- fluency, correctness, and citation quality -- and demonstrate their strong correlation with human judgements. Our experiments with state-of-the-art LLMs and novel prompting strategies show that current systems have considerable room for improvement -- For example, on the ELI5 dataset, even the best models lack complete citation support 50% of the time. Our analyses further highlight promising future directions, including developing better retrievers, advancing long-context LLMs, and improving the ability to synthesize information from multiple sources.

Structural fingerprints and pharmacophore modeling are methodologies that have been used for at least two decades in various fields of cheminformatics: from similarity searching to machine learning (ML). Advances in silico techniques consequently led to combining both these methodologies into a new approach known as pharmacophore fingerprint. Herein, we propose a high-resolution, pharmacophore fingerprint called Pharmacoprint that encodes the presence, types, and relationships between pharmacophore features of a molecule. Pharmacoprint was evaluated in classification experiments by using ML algorithms (logistic regression, support vector machines, linear support vector machines, and neural networks) and outperformed other popular molecular fingerprints (i.e., Estate, MACCS, PubChem, Substructure, Klekotha-Roth, CDK, Extended, and GraphOnly) and ChemAxon Pharmacophoric Features fingerprint. Pharmacoprint consisted of 39973 bits; several methods were applied for dimensionality reduction, and the best algorithm not only reduced the length of bit string but also improved the efficiency of ML tests. Further optimization allowed us to define the best parameter settings for using Pharmacoprint in discrimination tests and for maximizing statistical parameters. Finally, Pharmacoprint generated for 3D structures with defined hydrogens as input data was applied to neural networks with a supervised autoencoder for selecting the most important bits and allowed to maximize Matthews Correlation Coefficient up to 0.962. The results show the potential of Pharmacoprint as a new, perspective tool for computer-aided drug design.

The bulk of the research effort on brain connectivity revolves around statistical associations among brain regions, which do not directly relate to the causal mechanisms governing brain dynamics. Here we propose the multiscale causal backbone (MCB) of brain dynamics shared by a set of individuals across multiple temporal scales, and devise a principled methodology to extract it. Our approach leverages recent advances in multiscale causal structure learning and optimizes the trade-off between the model fitting and its complexity. Empirical assessment on synthetic data shows the superiority of our methodology over a baseline based on canonical functional connectivity networks. When applied to resting-state fMRI data, we find sparse MCBs for both the left and right brain hemispheres. Thanks to its multiscale nature, our approach shows that at low-frequency bands, causal dynamics are driven by brain regions associated with high-level cognitive functions; at higher frequencies instead, nodes related to sensory processing play a crucial role. Finally, our analysis of individual multiscale causal structures confirms the existence of a causal fingerprint of brain connectivity, thus supporting from a causal perspective the existing extensive research in brain connectivity fingerprinting.

Researchers in explainable artificial intelligence have developed numerous methods for helping users understand the predictions of complex supervised learning models. By contrast, explaining the $\textit{uncertainty}$ of model outputs has received relatively little attention. We adapt the popular Shapley value framework to explain various types of predictive uncertainty, quantifying each feature's contribution to the conditional entropy of individual model outputs. We consider games with modified characteristic functions and find deep connections between the resulting Shapley values and fundamental quantities from information theory and conditional independence testing. We outline inference procedures for finite sample error rate control with provable guarantees, and implement efficient algorithms that perform well in a range of experiments on real and simulated data. Our method has applications to covariate shift detection, active learning, feature selection, and active feature-value acquisition.

The average treatment effect, which is the difference in expectation of the counterfactuals, is probably the most popular target effect in causal inference with binary treatments. However, treatments may have effects beyond the mean, for instance decreasing or increasing the variance. We propose a new kernel-based test for distributional effects of the treatment. It is, to the best of our knowledge, the first kernel-based, doubly-robust test with provably valid type-I error. Furthermore, our proposed algorithm is computationally efficient, avoiding the use of permutations.

Adversarial Training (AT) has become arguably the state-of-the-art algorithm for extracting robust features. However, researchers recently notice that AT suffers from severe robust overfitting problems, particularly after learning rate (LR) decay. In this paper, we explain this phenomenon by viewing adversarial training as a dynamic minimax game between the model trainer and the attacker. Specifically, we analyze how LR decay breaks the balance between the minimax game by empowering the trainer with a stronger memorization ability, and show such imbalance induces robust overfitting as a result of memorizing non-robust features. We validate this understanding with extensive experiments, and provide a holistic view of robust overfitting from the dynamics of both the two game players. This understanding further inspires us to alleviate robust overfitting by rebalancing the two players by either regularizing the trainer's capacity or improving the attack strength. Experiments show that the proposed ReBalanced Adversarial Training (ReBAT) can attain good robustness and does not suffer from robust overfitting even after very long training. Code is available at https://github.com/PKU-ML/ReBAT.

Recently, spam on online social networks has attracted attention in the research and business world. Twitter has become the preferred medium to spread spam content. Many research efforts attempted to encounter social networks spam. Twitter brought extra challenges represented by the feature space size, and imbalanced data distributions. Usually, the related research works focus on part of these main challenges or produce black-box models. In this paper, we propose a modified genetic algorithm for simultaneous dimensionality reduction and hyper parameter optimization over imbalanced datasets. The algorithm initialized an eXtreme Gradient Boosting classifier and reduced the features space of tweets dataset; to generate a spam prediction model. The model is validated using a 50 times repeated 10-fold stratified cross-validation, and analyzed using nonparametric statistical tests. The resulted prediction model attains on average 82.32\% and 92.67\% in terms of geometric mean and accuracy respectively, utilizing less than 10\% of the total feature space. The empirical results show that the modified genetic algorithm outperforms $Chi^2$ and $PCA$ feature selection methods. In addition, eXtreme Gradient Boosting outperforms many machine learning algorithms, including BERT-based deep learning model, in spam prediction. Furthermore, the proposed approach is applied to SMS spam modeling and compared to related works.

Optimal topology synthesis is generally resource-intensive and time-consuming to be done in real time for large ad-hoc robot networks. One should only perform topology re-computations if the probability of topology recoverability after the occurrence of any fault surpasses that of its irrecoverability. We formulate this problem as a binary classification problem. Then, we develop a two-pathway data-driven model based on Bayesian Gaussian mixture models that predicts the solution to a typical problem by two different pre-fault and post-fault prediction pathways. The results, obtained by the integration of the predictions of those pathways, clearly indicate the success of our model in solving the topology (ir)recoverability prediction problem compared to the best of current strategies found in the literature.

Currently, almost all direct marketing activities take place virtually rather than in person, weakening interpersonal skills at an alarming pace. Furthermore, businesses have been striving to sense and foster the tendency of their clients to accept a marketing offer. The digital transformation and the increased virtual presence forced firms to seek novel marketing research approaches. This research aims at leveraging the power of telemarketing data in modeling the willingness of clients to make a term deposit and finding the most significant characteristics of the clients. Real-world data from a Portuguese bank and national socio-economic metrics are used to model the telemarketing decision-making process. This research makes two key contributions. First, propose a novel genetic algorithm-based classifier to select the best discriminating features and tune classifier parameters simultaneously. Second, build an explainable prediction model. The best-generated classification models were intensively validated using 50 times repeated 10-fold stratified cross-validation and the selected features have been analyzed. The models significantly outperform the related works in terms of class of interest accuracy, they attained an average of 89.07\% and 0.059 in terms of geometric mean and type I error respectively. The model is expected to maximize the potential profit margin at the least possible cost and provide more insights to support marketing decision-making.