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Due to spurious correlations, machine learning systems often fail to generalize to environments whose distributions differ from the ones used at training time. Prior work addressing this, either explicitly or implicitly, attempted to find a data representation that has an invariant relationship with the target. This is done by leveraging a diverse set of training environments to reduce the effect of spurious features and build an invariant predictor. However, these methods have generalization guarantees only when both data representation and classifiers come from a linear model class. We propose invariant Causal Representation Learning (iCaRL), an approach that enables out-of-distribution (OOD) generalization in the nonlinear setting (i.e., nonlinear representations and nonlinear classifiers). It builds upon a practical and general assumption: the prior over the data representation (i.e., a set of latent variables encoding the data) given the target and the environment belongs to general exponential family distributions. Based on this, we show that it is possible to identify the data representation up to simple transformations. We also prove that all direct causes of the target can be fully discovered, which further enables us to obtain generalization guarantees in the nonlinear setting. Extensive experiments on both synthetic and real-world datasets show that our approach outperforms a variety of baseline methods. Finally, in the discussion, we further explore the aforementioned assumption and propose a more general hypothesis, called the Agnostic Hypothesis: there exist a set of hidden causal factors affecting both inputs and outcomes. The Agnostic Hypothesis can provide a unifying view of machine learning. More importantly, it can inspire a new direction to explore a general theory for identifying hidden causal factors, which is key to enabling the OOD generalization guarantees.

Nonlinear metrics, such as the F1-score, Matthews correlation coefficient, and Fowlkes-Mallows index, are often used to evaluate the performance of machine learning models, in particular, when facing imbalanced datasets that contain more samples of one class than the other. Recent optimal decision tree algorithms have shown remarkable progress in producing trees that are optimal with respect to linear criteria, such as accuracy, but unfortunately nonlinear metrics remain a challenge. To address this gap, we propose a novel algorithm based on bi-objective optimisation, which treats misclassifications of each binary class as a separate objective. We show that, for a large class of metrics, the optimal tree lies on the Pareto frontier. Consequently, we obtain the optimal tree by using our method to generate the set of all nondominated trees. To the best of our knowledge, this is the first method to compute provably optimal decision trees for nonlinear metrics. Our approach leads to a trade-off when compared to optimising linear metrics: the resulting trees may be more desirable according to the given nonlinear metric at the expense of higher runtimes. Nevertheless, the experiments illustrate that runtimes are reasonable for majority of the tested datasets.

In this paper, we propose a data-driven model reduction method to solve parabolic inverse source problems efficiently. Our method consists of offline and online stages. In the off-line stage, we explore the low-dimensional structures in the solution space of the parabolic partial differential equations (PDEs) in the forward problem with a given class of source functions and construct a small number of proper orthogonal decomposition (POD) basis functions to achieve significant dimension reduction. Equipped with the POD basis functions, we can solve the forward problem extremely fast in the online stage. Thus, we develop a fast algorithm to solve the optimization problem in the parabolic inverse source problems, which is referred to as the POD algorithm in this paper. Under a weak regularity assumption on the solution of the parabolic PDEs, we prove the convergence of the POD algorithm in solving the forward parabolic PDEs. In addition, we obtain the error estimate of the POD algorithm for parabolic inverse source problems. Finally, we present numerical examples to demonstrate the accuracy and efficiency of the proposed method. Our numerical results show that the POD algorithm provides considerable computational savings over the finite element method.

Optimal transport (OT) has recently found widespread interest in machine learning. It allows to define novel distances between probability measures, which have shown promise in several applications. In this work, we discuss how to computationally approach general non-linear OT problems within the framework of Riemannian manifold optimization. The basis of this is the manifold of doubly stochastic matrices (and their generalization). Even though the manifold geometry is not new, surprisingly, its usefulness for solving general non-linear OT problems has not been popular. To this end, we specifically discuss optimization-related ingredients that allow modeling the OT problem on smooth Riemannian manifolds by exploiting the geometry of the search space. We also discuss extensions where we reuse the developed optimization ingredients. We make available the Manifold optimization-based Optimal Transport, or MOT, repository with codes useful in solving OT problems in Python and Matlab. The codes are available at \url{//github.com/SatyadevNtv/MOT}.

We investigate a family of bilevel imaging learning problems where the lower-level instance corresponds to a convex variational model involving first- and second-order nonsmooth regularizers. By using geometric properties of the primal-dual reformulation of the lower-level problem and introducing suitable changes of variables, we are able to reformulate the original bilevel problems as Mathematical Programs with Complementarity Constraints (MPCC). For the latter, we prove tight constraint qualification conditions (MPCC-MFCQ and partial MPCC-LICQ) and derive Mordukovich (M-) and Strong (S-) stationarity conditions. The S-stationarity system for the MPCC turns also into S-stationarity conditions for the original formulation. Second-order sufficient optimality conditions are derived as well. The proposed reformulation may be extended to problems in function spaces, leading to MPCC's with additional constraints on the gradient of the state. Finally, we report on some numerical results obtained by using the proposed MPCC reformulations together with available large-scale nonlinear programming solvers.

AI-assisted molecular optimization is a very active research field as it is expected to provide the next-generation drugs and molecular materials. An important difficulty is that the properties to be optimized rely on costly evaluations. Machine learning methods are investigated with success to predict these properties, but show generalization issues on less known areas of the chemical space. We propose here a surrogate-based black box optimization method, to tackle jointly the optimization and machine learning problems. It consists in optimizing the expected improvement of the surrogate of a molecular property using an evolutionary algorithm. The surrogate is defined as a Gaussian Process Regression (GPR) model, learned on a relevant area of the search space with respect to the property to be optimized. We show that our approach can successfully optimize a costly property of interest much faster than a purely metaheuristic approach.

We show that it is provable in PA that there is an arithmetically definable sequence $\{\phi_{n}:n \in \omega\}$ of $\Pi^{0}_{2}$-sentences, such that - PRA+$\{\phi_{n}:n \in \omega\}$ is $\Pi^{0}_{2}$-sound and $\Pi^{0}_{1}$-complete - the length of $\phi_{n}$ is bounded above by a polynomial function of $n$ with positive leading coefficient - PRA+$\phi_{n+1}$ always proves 1-consistency of PRA+$\phi_{n}$. One has that the growth in logical strength is in some sense "as fast as possible", manifested in the fact that the total general recursive functions whose totality is asserted by the true $\Pi^{0}_{2}$-sentences in the sequence are cofinal growth-rate-wise in the set of all total general recursive functions. We then develop an argument which makes use of a sequence of sentences constructed by an application of the diagonal lemma, which are generalisations in a broad sense of Hugh Woodin's "Tower of Hanoi" construction as outlined in his essay "Tower of Hanoi" in Chapter 18 of the anthology "Truth in Mathematics". The argument establishes the result that it is provable in PA that $P \neq NP$. We indicate how to pull the argument all the way down into EFA.

Our goal is to finally settle a persistent problem in Diophantine Approximation, that of finding best inhomogeneous linear approximates. Classical results from the theory of continued fractions solve the special homogeneous case in the form of a complete sequence of normal approximates. Real expansions that allow the notion of normality to percolate into the inhomogeneous setting will provide us with the general solution.

Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.

Machine learning methods are powerful in distinguishing different phases of matter in an automated way and provide a new perspective on the study of physical phenomena. We train a Restricted Boltzmann Machine (RBM) on data constructed with spin configurations sampled from the Ising Hamiltonian at different values of temperature and external magnetic field using Monte Carlo methods. From the trained machine we obtain the flow of iterative reconstruction of spin state configurations to faithfully reproduce the observables of the physical system. We find that the flow of the trained RBM approaches the spin configurations of the maximal possible specific heat which resemble the near criticality region of the Ising model. In the special case of the vanishing magnetic field the trained RBM converges to the critical point of the Renormalization Group (RG) flow of the lattice model. Our results suggest an alternative explanation of how the machine identifies the physical phase transitions, by recognizing certain properties of the configuration like the maximization of the specific heat, instead of associating directly the recognition procedure with the RG flow and its fixed points. Then from the reconstructed data we deduce the critical exponent associated to the magnetization to find satisfactory agreement with the actual physical value. We assume no prior knowledge about the criticality of the system and its Hamiltonian.