Publications de Andreas Krause

3DReact: Geometric Deep Learning for Chemical Reactions

Andreas Krause, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Ksenia Briling, Puck Elisabeth van Gerwen

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this success, we int ...

2024

Contextual Stochastic Bilevel Optimization

Daniel Kuhn, Yifan Hu, Andreas Krause, Jie Wang

We introduce contextual stochastic bilevel optimization (CSBO) -- a stochastic bilevel optimization framework with the lower-level problem minimizing an expectation conditioned on some contextual information and the upper-level decision variable. This fram ...

2023

Efficient Model-based Multi-agent Reinforcement Learning via Optimistic Equilibrium Computation

Maryam Kamgarpour, Andreas Krause

We consider model-based multi-agent reinforcement learning, where the environment transition model is unknown and can only be learned via expensive interactions with the environment. We propose H-MARL (Hallucinated Multi-Agent Reinforcement Learning), a no ...

JMLR-JOURNAL MACHINE LEARNING RESEARCH2022

Robust Generalization despite Distribution Shift via Minimum Discriminating Information

Daniel Kuhn, Tobias Sutter, Andreas Krause

Training models that perform well under distribution shifts is a central challenge in machine learning. In this paper, we introduce a modeling framework where, in addition to training data, we have partial structural knowledge of the shifted test distribut ...

2021

PACOH: Bayes-Optimal Meta-Learning with PAC-Guarantees

Martin Josifoski, Andreas Krause

Meta-learning can successfully acquire useful inductive biases from data. Yet, its generalization properties to unseen learning tasks are poorly understood. Particularly if the number of meta-training tasks is small, this raises concerns about overfitting. ...

JMLR-JOURNAL MACHINE LEARNING RESEARCH2021

Efficiently Learning Fourier Sparse Set Functions

Amir Zandieh, Andreas Krause, Mikhail Kapralov

Learning set functions is a key challenge arising in many domains, ranging from sketching graphs to black-box optimization with discrete parameters. In this paper we consider the problem of efficiently learning set functions that are defined over a ground ...

NEURAL INFORMATION PROCESSING SYSTEMS (NIPS)2019

Information Gathering with Peers: Submodular Optimization with Peer-Prediction Constraints

Boi Faltings, Goran Radanovic, Andreas Krause

We study a problem of optimal information gathering from multiple data providers that need to be incentivized to provide accurate information. This problem arises in many real world applications that rely on crowdsourced data sets, but where the process of ...

ASSOC ADVANCEMENT ARTIFICIAL INTELLIGENCE2018

Truncated Variance Reduction: A Unified Approach to Bayesian Optimization and Level-Set Estimation

Volkan Cevher, Jonathan Mark Scarlett, Andreas Krause, Ilija Bogunovic

We present a new algorithm, truncated variance reduction (TruVaR), that treats Bayesian optimization (BO) and level-set estimation (LSE) with Gaussian processes in a unified fashion. The algorithm greedily shrinks a sum of truncated variances within a set ...

2016

High-Dimensional Gaussian Process Bandits

Volkan Cevher, Andreas Krause

Many applications in machine learning require optimizing unknown functions defined over a high-dimensional space from noisy samples that are expensive to obtain. We address this notoriously hard challenge, under the assumptions that the function varies onl ...

2013

Information-Theoretic Regret Bounds for Gaussian Process Optimization in the Bandit Setting

Matthias Seeger, Andreas Krause

Many applications require optimizing an unknown, noisy function that is expensive to evaluate. We formalize this task as a multiarmed bandit problem, where the payoff function is either sampled from a Gaussian process (GP) or has low norm in a reproducing ...

Institute of Electrical and Electronics Engineers2012