Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...
Cutting plane methods are a fundamental approach for solving integer linear programs (ILPs). In each iteration of such methods, additional linear constraints (cuts) are introduced to the constraint set with the aim of excluding the previous fractional opti ...
In this thesis, we study two closely related directions: robustness and generalization in modern deep learning. Deep learning models based on empirical risk minimization are known to be often non-robust to small, worst-case perturbations known as adversari ...
In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...
While momentum-based accelerated variants of stochastic gradient descent (SGD) are widely used when training machine learning models, there is little theoretical understanding on the generalization error of such methods. In this work, we first show that th ...
Multiple tensor-times-matrix (Multi-TTM) is a key computation in algorithms for computing and operating with the Tucker tensor decomposition, which is frequently used in multidimensional data analysis. We establish communication lower bounds that determine ...
In algorithms for solving optimization problems constrained to a smooth manifold, retractions are a well-established tool to ensure that the iterates stay on the manifold. More recently, it has been demonstrated that retractions are a useful concept for ot ...
We present a combination technique based on mixed differences of both spatial approximations and quadrature formulae for the stochastic variables to solve efficiently a class of optimal control problems (OCPs) constrained by random partial differential equ ...
We present a finite elements-neural network approach for the numerical approximation of parametric partial differential equations. The algorithm generates training data from finite element simulations, and uses a data -driven (supervised) feedforward neura ...
Machine learning (ML) enables artificial intelligent (AI) agents to learn autonomously from data obtained from their environment to perform tasks. Modern ML systems have proven to be extremely effective, reaching or even exceeding human intelligence.
Altho ...
