In discrete undirected graphical models, the conditional independence of node labels Y is specified by the graph structure. We study the case where there is another input random vector X (e.g.

We present an approach for learning stochastic geometric models of object categories from single view images. We focus here on models expressible as a spatially contiguous assemblage of blocks. Model topologies are learned across groups of images, and one or more such topologies is linked to an object category (e.g.

In many practical machine learning problems, the acquisition of labeled data is often expensive and/or time consuming. This motivates us to study a problem as follows: given a label budget, how to select data points to label such that the learning performance is optimized. We propose a selective labeling method by analyzing the out-of-sample error of Laplacian regularized Least Squares (LapRLS). In particular, we derive a deterministic out-of-sample error bound for LapRLS trained on subsampled data, and propose to select a subset of data points to label by minimizing this upper bound. Since the minimization is a combinational problem, we relax it into continuous domain and solve it by projected gradient descent. Experiments on benchmark datasets show that the proposed method outperforms the state-of-the-art methods.

We consider the problem of learning, from K data, a regression function in a linear space of high dimension N using projections onto a random subspace of lower dimension M. From any algorithm minimizing the (possibly penalized) empirical risk, we provide bounds on the excess risk of the estimate computed in the projected subspace (compressed domain) in terms of the excess risk of the estimate built in the high-dimensional space (initial domain). We show that solving the problem in the compressed domain instead of the initial domain reduces the estimation error at the price of an increased (but controlled) approximation error. We apply the analysis to Least-Squares (LS) regression and discuss the excess risk and numerical complexity of the resulting "Compressed Least Squares Regression" (CLSR) in terms of N, K, and M. When we choose M = O( K), we show that CLSR has an estimation error of order O(log K/ K).

We formulate clustering aggregation as a special instance of Maximum-Weight Independent Set (MWIS) problem. For a given dataset, an attributed graph is constructed from the union of the input clusterings generated by different underlying clustering algorithms with different parameters. The vertices, which represent the distinct clusters, are weighted by an internal index measuring both cohesion and separation. The edges connect the vertices whose corresponding clusters overlap. Intuitively, an optimal aggregated clustering can be obtained by selecting an optimal subset of non-overlapping clusters partitioning the dataset together.

We consider multi-task learning in the setting of multiple linear regression, and where some relevant features could be shared across the tasks.

Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine learning interatomic potential (MLIP) provide no relevant physical constrains, and thus may owe intrinsic out-of-domain difficulty which underlies the challenges of model generalizability and physical scalability. Here, by incorporating physics-informed Universal-Scaling law and nonlinearity-embedded interaction function, we develop a Super-linear MLIP with both Ultra-Small parameterization and greatly expanded expressive capability, named SUS2-MLIP. Due to the global scaling rooting in universal equation of state (UEOS), SUS2-MLIP not only has significantly-reduced parameters by decoupling the element space from coordinate space, but also naturally outcomes the out-of-domain difficulty and endows the potentials with inherent generalizability and scalability even with relatively small training dataset. The nonlinearity-enbeding transformation for interaction function expands the expressive capability and make the potentials super-linear. The SUS2-MLIP outperforms the state-of-the-art MLIP models with its exceptional computational efficiency especially for multiple-element materials and physical scalability in property prediction. This work not only presents a highly-efficient universal MLIP model but also sheds light on incorporating physical constraints into artificial-intelligence-aided materials simulation.

Sampling from unnormalized densities is a fundamental task across various domains. Flow-based samplers generate samples by learning a velocity field that satisfies the continuity equation, but this requires estimating the intractable time derivative of the partition function. While importance sampling provides an approximation, it suffers from high variance. To mitigate this, we introduce a velocity-driven Sequential Monte Carlo method combined with control variates to reduce variance. Additionally, we incorporate a shortcut model to improve efficiency by minimizing the number of sampling steps. Empirical results on both synthetic datasets and $n$-body system targets validate the effectiveness of our approach.

Modeling and simulation of complex fluid flows with dynamics that span multiple spatio-temporal scales is a fundamental challenge in many scientific and engineering domains. Full-scale resolving simulations for systems such as highly turbulent flows are not feasible in the foreseeable future, and reduced-order models must capture dynamics that involve interactions across scales. In the present work, we propose a novel framework, Graph-based Learning of Effective Dynamics (Graph-LED), that leverages graph neural networks (GNNs), as well as an attention-based autoregressive model, to extract the effective dynamics from a small amount of simulation data. GNNs represent flow fields on unstructured meshes as graphs and effectively handle complex geometries and non-uniform grids. The proposed method combines a GNN based, dimensionality reduction for variable-size unstructured meshes with an autoregressive temporal attention model that can learn temporal dependencies automatically. We evaluated the proposed approach on a suite of fluid dynamics problems, including flow past a cylinder and flow over a backward-facing step over a range of Reynolds numbers. The results demonstrate robust and effective forecasting of spatio-temporal physics; in the case of the flow past a cylinder, both small-scale effects that occur close to the cylinder as well as its wake are accurately captured.

This increased awareness has translated into guidelines, laws, and investments, such as the European Green Deal [84] or the Inflation Reduction Act in the US [106]. Many companies have used the financial incentives offered by states, and the guidelines and legislation to make significant steps towards sustainability [109]. At the same time, this growing attention also generated an advertising opportunity for companies that aim to promote themselves as environmentally aware and responsible. Indeed, some companies have been found to deliberately manipulate their data and statistics to appear more environment-friendly. The Diesel Scandal around the Volkswagen car company is a prominent example [116]. However, such cases are not the norm. More commonly, companies avoid outright data manipulation but present themselves in a misleadingly positive light regarding their environmental impact - a practice called greenwashing.