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Natural gradient descent is a principled method for adapting the parameters of a statistical model on-line using an underlying Riemannian parameter space to redefine the direction of steepest descent. The algorithm is examined via methods…
Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…
Optimization problems in disciplines such as machine learning are commonly solved with iterative methods. Gradient descent algorithms find local minima by moving along the direction of steepest descent while Newton's method takes into…
Partial Differential Equation (PDE)-constrained optimization problems often take the form of an optimization of an objective function given as a sum of loss terms. Each function or gradient evaluation requires one or more PDE solves, which…
Quasi-Newton methods are widely used in practise for convex loss minimization problems. These methods exhibit good empirical performance on a wide variety of tasks and enjoy super-linear convergence to the optimal solution. For large-scale…
In this paper we consider the iteratively regularized Gauss-Newton method for solving nonlinear ill-posed inverse problems. Under merely Lipschitz condition, we prove that this method together with an a posteriori stopping rule defines an…
This paper addresses the problem of scalable optimization for L1-regularized conditional Gaussian graphical models. Conditional Gaussian graphical models generalize the well-known Gaussian graphical models to conditional distributions to…
Quasi-Newton algorithms are among the most popular iterative methods for solving unconstrained minimization problems, largely due to their favorable superlinear convergence property. However, existing results for these algorithms are…
We consider the problem of approximating a function by an element of a nonlinear manifold which admits a differentiable parametrization, typical examples being neural networks with differentiable activation functions or tensor networks.…
Optimization techniques in deep learning are predominantly led by first-order gradient methodologies, such as SGD. However, neural network training can greatly benefit from the rapid convergence characteristics of second-order optimization.…
The interaction of neural networks with physical equations offers a wide range of applications. We provide a method which enables a neural network to transform objects subject to given physical constraints. Therefore an U-Net architecture…
The optimization problem behind neural networks is highly non-convex. Training with stochastic gradient descent and variants requires careful parameter tuning and provides no guarantee to achieve the global optimum. In contrast we show…
A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions…
Diagonal preconditioners are computationally feasible approximate to second-order optimizers, which have shown significant promise in accelerating training of deep learning models. Two predominant approaches are based on Adam and…
Gradient Boosting Decision Trees (GBDTs) dominate tabular machine learning, with modern implementations like XGBoost, LightGBM, and CatBoost being based on Newton boosting: a second-order descent step in the space of decision trees. Despite…
Natural gradient descent (NGD) provided deep insights and powerful tools to deep neural networks. However the computation of Fisher information matrix becomes more and more difficult as the network structure turns large and complex. This…
We study the natural gradient method for learning in deep Bayesian networks, including neural networks. There are two natural geometries associated with such learning systems consisting of visible and hidden units. One geometry is related…
This work focuses on developing and motivating a stochastic version of a wellknown inverse problem methodology. Specifically, we consider the iteratively regularized Gauss-Newton method, originally proposed by Bakushinskii for…
Deep learning models are often successfully trained using gradient descent, despite the worst case hardness of the underlying non-convex optimization problem. The key question is then under what conditions can one prove that optimization…
We introduce a neural implicit framework that exploits the differentiable properties of neural networks and the discrete geometry of point-sampled surfaces to approximate them as the level sets of neural implicit functions. To train a…