In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy or efficiency. Moreover, lightweight models are highly demanded for offering simulating systems on a considerably larger scale at reduced computational costs. A century ago, Felix Bloch demonstrated how leveraging the equivariance of the translation operation on a crystal lattice (with geometric symmetry) could significantly reduce the computational cost of determining wavefunctions and accurately calculate material properties. Here, we introduce a lightweight equivariant interaction graph neural network (LEIGNN) that can enable accurate and efficient interatomic potential and force predictions in crystals. Rather than relying on higher-order representations, LEIGNN employs a scalar-vector dual representation to encode equivariant features. By extracting both local and global structures from vector representations and learning geometric symmetry information, our model remains lightweight while ensuring prediction accuracy and robustness through the equivariance. Our results show that LEIGNN consistently outperforms the prediction performance of the representative baselines and achieves significant efficiency across diverse datasets, which include catalysts, molecules, and organic isomers. Finally, to further validate the predicted interatomic potentials from our model, we conduct classical molecular dynamics (MD) and ab initio MD simulation across various systems, including solid, liquid, and gas. It is found that LEIGNN can achieve the accuracy of ab initio MD and retain the computational efficiency of classical MD across all examined systems, demonstrating its accuracy, efficiency, and universality.
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SDRDPy is a desktop application that allows experts an intuitive graphic and tabular representation of the knowledge extracted by any supervised descriptive rule discovery algorithm. The application is able to provide an analysis of the data showing the relevant information of the data set and the relationship between the rules, data and the quality measures associated for each rule regardless of the tool where algorithm has been executed. All of the information is presented in a user-friendly application in order to facilitate expert analysis and also the exportation of reports in different formats.
In this paper, we provide an analysis of a recently proposed multicontinuum homogenization technique. The analysis differs from those used in classical homogenization methods for several reasons. First, the cell problems in multicontinuum homogenization use constraint problems and can not be directly substituted into the differential operator. Secondly, the problem contains high contrast that remains in the homogenized problem. The homogenized problem averages the microstructure while containing the small parameter. In this analysis, we first based on our previous techniques, CEM-GMsFEM, to define a CEM-downscaling operator that maps the multicontinuum quantities to an approximated microscopic solution. Following the regularity assumption of the multicontinuum quantities, we construct a downscaling operator and the homogenized multicontinuum equations using the information of linear approximation of the multicontinuum quantities. The error analysis is given by the residual estimate of the homogenized equations and the well-posedness assumption of the homogenized equations.
Combinatorial and algebraic perspectives on the marginal independence structure of Bayesian networks
We consider the problem of estimating the marginal independence structure of a Bayesian network from observational data, learning an undirected graph we call the unconditional dependence graph. We show that unconditional dependence graphs of Bayesian networks correspond to the graphs having equal independence and intersection numbers. Using this observation, a Gr\"obner basis for a toric ideal associated to unconditional dependence graphs of Bayesian networks is given and then extended by additional binomial relations to connect the space of all such graphs. An MCMC method, called GrUES (Gr\"obner-based Unconditional Equivalence Search), is implemented based on the resulting moves and applied to synthetic Gaussian data. GrUES recovers the true marginal independence structure via a penalized maximum likelihood or MAP estimate at a higher rate than simple independence tests while also yielding an estimate of the posterior, for which the $20\%$ HPD credible sets include the true structure at a high rate for data-generating graphs with density at least $0.5$.
Deep learning has emerged as a strong alternative for classical iterative methods for deformable medical image registration, where the goal is to find a mapping between the coordinate systems of two images. Popular classical image registration methods enforce the useful inductive biases of symmetricity, inverse consistency, and topology preservation by construct. However, while many deep learning registration methods encourage these properties via loss functions, no earlier methods enforce all of them by construct. Here, we propose a novel registration architecture based on extracting multi-resolution feature representations which is by construct symmetric, inverse consistent, and topology preserving. We also develop an implicit layer for memory efficient inversion of the deformation fields. Our method achieves state-of-the-art registration accuracy on two datasets.
We consider a general multivariate model where univariate marginal distributions are known up to a parameter vector and we are interested in estimating that parameter vector without specifying the joint distribution, except for the marginals. If we assume independence between the marginals and maximize the resulting quasi-likelihood, we obtain a consistent but inefficient QMLE estimator. If we assume a parametric copula (other than independence) we obtain a full MLE, which is efficient but only under a correct copula specification and may be biased if the copula is misspecified. Instead we propose a sieve MLE estimator (SMLE) which improves over QMLE but does not have the drawbacks of full MLE. We model the unknown part of the joint distribution using the Bernstein-Kantorovich polynomial copula and assess the resulting improvement over QMLE and over misspecified FMLE in terms of relative efficiency and robustness. We derive the asymptotic distribution of the new estimator and show that it reaches the relevant semiparametric efficiency bound. Simulations suggest that the sieve MLE can be almost as efficient as FMLE relative to QMLE provided there is enough dependence between the marginals. We demonstrate practical value of the new estimator with several applications. First, we apply SMLE in an insurance context where we build a flexible semi-parametric claim loss model for a scenario where one of the variables is censored. As in simulations, the use of SMLE leads to tighter parameter estimates. Next, we consider financial risk management examples and show how the use of SMLE leads to superior Value-at-Risk predictions. The paper comes with an online archive which contains all codes and datasets.
We propose a novel algorithm for the support estimation of partially known Gaussian graphical models that incorporates prior information about the underlying graph. In contrast to classical approaches that provide a point estimate based on a maximum likelihood or a maximum a posteriori criterion using (simple) priors on the precision matrix, we consider a prior on the graph and rely on annealed Langevin diffusion to generate samples from the posterior distribution. Since the Langevin sampler requires access to the score function of the underlying graph prior, we use graph neural networks to effectively estimate the score from a graph dataset (either available beforehand or generated from a known distribution). Numerical experiments demonstrate the benefits of our approach.
We study the problem of learning unknown parameters in stochastic interacting particle systems with polynomial drift, interaction and diffusion functions from the path of one single particle in the system. Our estimator is obtained by solving a linear system which is constructed by imposing appropriate conditions on the moments of the invariant distribution of the mean field limit and on the quadratic variation of the process. Our approach is easy to implement as it only requires the approximation of the moments via the ergodic theorem and the solution of a low-dimensional linear system. Moreover, we prove that our estimator is asymptotically unbiased in the limits of infinite data and infinite number of particles (mean field limit). In addition, we present several numerical experiments that validate the theoretical analysis and show the effectiveness of our methodology to accurately infer parameters in systems of interacting particles.
Typical pipelines for model geometry generation in computational biomedicine stem from images, which are usually considered to be at rest, despite the object being in mechanical equilibrium under several forces. We refer to the stress-free geometry computation as the reference configuration problem, and in this work we extend such a formulation to the theory of fully nonlinear poroelastic media. The main steps are (i) writing the equations in terms of the reference porosity and (ii) defining a time dependent problem whose steady state solution is the reference porosity. This problem can be computationally challenging as it can require several hundreds of iterations to converge, so we propose the use of Anderson acceleration to speed up this procedure. Our evidence shows that this strategy can reduce the number of iterations up to 80\%. In addition, we note that a primal formulation of the nonlinear mass conservation equations is not consistent due to the presence of second order derivatives of the displacement, which we alleviate through adequate mixed formulations. All claims are validated through numerical simulations in both idealized and realistic scenarios.
We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.
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.
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