The objective of any machine learning model is to understand and learn patterns from the data which can further be used to make predictions or answer questions or simply just understand the underlying pattern in the data that is otherwise not evident candidly. Most of the time, the learning part is iterative. A model learns some patterns from the data, we test it against some new data that the model did not encounter during training, we see how good or how bad a job it did, we tweak and adjust some parameters, then we put it to test again. This process is repeated until we are presented with a model that is good enough (Although, some real world models can just be satisfactory and make a world of difference). The part where we evaluate and test our model is where the loss functions come into play.

Machine learning has recently emerged as a promising approach for studying complex phenomena characterized by rich datasets. In particular, data-centric approaches lend to the possibility of automatically discovering structures in experimental datasets that manual inspection may miss. Here, we introduce an interpretable unsupervised-supervised hybrid machine learning approach, the hybrid-correlation convolutional neural network (Hybrid-CCNN), and apply it to experimental data generated using a programmable quantum simulator based on Rydberg atom arrays. Specifically, we apply Hybrid-CCNN to analyze new quantum phases on square lattices with programmable interactions. The initial unsupervised dimensionality reduction and clustering stage first reveals five distinct quantum phase regions. In a second supervised stage, we refine these phase boundaries and characterize each phase by training fully interpretable CCNNs and extracting the relevant correlations for each phase. The characteristic spatial weightings and snippets of correlations specifically recognized in each phase capture quantum fluctuations in the striated phase and identify two previously undetected phases, the rhombic and boundary-ordered phases. These observations demonstrate that a combination of programmable quantum simulators with machine learning can be used as a powerful tool for detailed exploration of correlated quantum states of matter.

Learning dynamical systems properties from data provides important insights that help us understand such systems and mitigate undesired outcomes. In this work, we propose a framework for learning spatio-temporal (ST) properties as formal logic specifications from data. We introduce SVM-STL, an extension of Signal Signal Temporal Logic (STL), capable of specifying spatial and temporal properties of a wide range of dynamical systems that exhibit time-varying spatial patterns. Our framework utilizes machine learning techniques to learn SVM-STL specifications from system executions given by sequences of spatial patterns. We present methods to deal with both labeled and unlabeled data. In addition, given system requirements in the form of SVM-STL specifications, we provide an approach for parameter synthesis to find parameters that maximize the satisfaction of such specifications. Our learning framework and parameter synthesis approach are showcased in an example of a reaction-diffusion system.

Multi-touch attribution (MTA), aiming to estimate the contribution of each advertisement touchpoint in conversion journeys, is essential for budget allocation and automatically advertising. Existing methods first train a model to predict the conversion probability of the advertisement journeys with historical data and calculate the attribution of each touchpoint using counterfactual predictions. An assumption of these works is the conversion prediction model is unbiased, i.e., it can give accurate predictions on any randomly assigned journey, including both the factual and counterfactual ones. Nevertheless, this assumption does not always hold as the exposed advertisements are recommended according to user preferences. This confounding bias of users would lead to an out-of-distribution (OOD) problem in the counterfactual prediction and cause concept drift in attribution. In this paper, we define the causal MTA task and propose CausalMTA to eliminate the influence of user preferences. It systemically eliminates the confounding bias from both static and dynamic preferences to learn the conversion prediction model using historical data. We also provide a theoretical analysis to prove CausalMTA can learn an unbiased prediction model with sufficient data. Extensive experiments on both public datasets and the impression data in an e-commerce company show that CausalMTA not only achieves better prediction performance than the state-of-the-art method but also generates meaningful attribution credits across different advertising channels.

Measuring treatment effects in observational studies is challenging because of confounding bias. Confounding occurs when a variable affects both the treatment and the outcome. Traditional methods such as propensity score matching estimate treatment effects by conditioning on the confounders. Recent literature has presented new methods that use machine learning to predict the counterfactuals in observational studies which then allow for estimating treatment effects. These studies however, have been applied to real world data where the true treatment effects have not been known. This study aimed to study the effectiveness of this counterfactual prediction method by simulating two main scenarios: with and without confounding. Each type also included linear and non-linear relationships between input and output data. The key item in the simulations was that we generated known true causal effects. Linear regression, lasso regression and random forest models were used to predict the counterfactuals and treatment effects. These were compared these with the true treatment effect as well as a naive treatment effect. The results show that the most important factor in whether this machine learning method performs well, is the degree of non-linearity in the data. Surprisingly, for both non-confounding \textit{and} confounding, the machine learning models all performed well on the linear dataset. However, when non-linearity was introduced, the models performed very poorly. Therefore under the conditions of this simulation study, the machine learning method performs well under conditions of linearity, even if confounding is present, but at this stage should not be trusted when non-linearity is introduced.

Stochastic Gradient Descent (SGD) is the workhorse algorithm of deep learning technology. At each step of the training phase, a mini batch of samples is drawn from the training dataset and the weights of the neural network are adjusted according to the performance on this specific subset of examples. The mini-batch sampling procedure introduces a stochastic dynamics to the gradient descent, with a non-trivial state-dependent noise. We characterize the stochasticity of SGD and a recently-introduced variant, persistent SGD, in a prototypical neural network model. In the under-parametrized regime, where the final training error is positive, the SGD dynamics reaches a stationary state and we define an effective temperature from the fluctuation-dissipation theorem, computed from dynamical mean-field theory. We use the effective temperature to quantify the magnitude of the SGD noise as a function of the problem parameters. In the over-parametrized regime, where the training error vanishes, we measure the noise magnitude of SGD by computing the average distance between two replicas of the system with the same initialization and two different realizations of SGD noise. We find that the two noise measures behave similarly as a function of the problem parameters. Moreover, we observe that noisier algorithms lead to wider decision boundaries of the corresponding constraint satisfaction problem.

We introduce PyChEst, a Python package which provides tools for the simultaneous estimation of multiple changepoints in the distribution of piece-wise stationary time series. The nonparametric algorithms implemented are provably consistent in a general framework: when the samples are generated by unknown piece-wise stationary processes. In this setting, samples may have long-range dependencies of arbitrary form and the finite-dimensional marginals of any (unknown) fixed size before and after the changepoints may be the same. The strength of the algorithms included in the package is in their ability to consistently detect the changes without imposing any assumptions beyond stationarity on the underlying process distributions. We illustrate this distinguishing feature by comparing the performance of the package against state-of-the-art models designed for a setting where the samples are independently and identically distributed.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

Real-world networks often come with side information that can help to improve the performance of network analysis tasks such as clustering. Despite a large number of empirical and theoretical studies conducted on network clustering methods during the past decade, the added value of side information and the methods used to incorporate it optimally in clustering algorithms are relatively less understood. We propose a new iterative algorithm to cluster networks with side information for nodes (in the form of covariates) and show that our algorithm is optimal under the Contextual Symmetric Stochastic Block Model. Our algorithm can be applied to general Contextual Stochastic Block Models and avoids hyperparameter tuning in contrast to previously proposed methods. We confirm our theoretical results on synthetic data experiments where our algorithm significantly outperforms other methods, and show that it can also be applied to signed graphs. Finally we demonstrate the practical interest of our method on real data.

In recent decades, technological advances have made it possible to collect large data sets. In this context, the model-based clustering is a very popular, flexible and interpretable methodology for data exploration in a well-defined statistical framework. One of the ironies of the increase of large datasets is that missing values are more frequent. However, traditional ways (as discarding observations with missing values or imputation methods) are not designed for the clustering purpose. In addition, they rarely apply to the general case, though frequent in practice, of Missing Not At Random (MNAR) values, i.e. when the missingness depends on the unobserved data values and possibly on the observed data values. The goal of this paper is to propose a novel approach by embedding MNAR data directly within model-based clustering algorithms. We introduce a selection model for the joint distribution of data and missing-data indicator. It corresponds to a mixture model for the data distribution and a general MNAR model for the missing-data mechanism, which may depend on the underlying classes (unknown) and/or the values of the missing variables themselves. A large set of meaningful MNAR sub-models is derived and the identifiability of the parameters is studied for each of the sub-models, which is usually a key issue for any MNAR proposals. The EM and Stochastic EM algorithms are considered for estimation. Finally, we perform empirical evaluations for the proposed submodels on synthetic data and we illustrate the relevance of our method on a medical register, the TraumaBase (R) dataset.