arXiv subjects

Daniel Kuhn

Publications and source records attributed to Daniel Kuhn.

At least 55 records · Page 3Linked to original sources

arXiv2023

Context-enriched molecule representations improve few-shot drug discovery

A central task in computational drug discovery is to construct models from known active molecules to find further promising molecules for subsequent screening. However, typically only very few active molecules are known. Therefore, few-shot learning methods have the potential to improve the effectiveness of this critical phase of the drug discovery process. We introduce a new method for few-shot drug discovery. Its main idea is to enrich a molecule representation by knowledge about known context or reference molecules. Our novel concept for molecule representation enrichment is to associate molecules from both the support set and the query set with a large set of reference (context) molecules through a Modern Hopfield Network. Intuitively, this enrichment step is analogous to a human expert who would associate a given molecule with familiar molecules whose properties are known. The enrichment step reinforces and amplifies the covariance structure of the data, while simultaneously removing spurious correlations arising from the decoration of molecules. Our approach is compared with other few-shot methods for drug discovery on the FS-Mol benchmark dataset. On FS-Mol, our approach outperforms all compared methods and therefore sets a new state-of-the art for few-shot learning in drug discovery. An ablation study shows that the enrichment step of our method is the key to improve the predictive quality. In a domain shift experiment, we further demonstrate the robustness of our method. Code is available at https://github.com/ml-jku/MHNfs.

q-bio.BM↗

arXiv2022

On Approximations of Data-Driven Chance Constrained Programs over Wasserstein Balls

Distributionally robust chance constrained programs minimize a deterministic cost function subject to the satisfaction of one or more safety conditions with high probability, given that the probability distribution of the uncertain problem parameters affecting the safety condition(s) is only known to belong to some ambiguity set. We study three popular approximation schemes for distributionally robust chance constrained programs over Wasserstein balls, where the ambiguity set contains all probability distributions within a certain Wasserstein distance to a reference distribution. The first approximation replaces the chance constraint with a bound on the conditional value-at-risk, the second approximation decouples different safety conditions via Bonferroni's inequality, and the third approximation restricts the expected violation of the safety condition(s) so that the chance constraint is satisfied. We show that the conditional value-at-risk approximation can be characterized as a tight convex approximation, which complements earlier findings on classical (non-robust) chance constraints, and we offer a novel interpretation in terms of transportation savings. We also show that the three approximations can perform arbitrarily poorly in data-driven settings, and that they are generally incomparable with each other.

math.OC↗

arXiv2022

Discrete Optimal Transport with Independent Marginals is #P-Hard

We study the computational complexity of the optimal transport problem that evaluates the Wasserstein distance between the distributions of two K-dimensional discrete random vectors. The best known algorithms for this problem run in polynomial time in the maximum of the number of atoms of the two distributions. However, if the components of either random vector are independent, then this number can be exponential in K even though the size of the problem description scales linearly with K. We prove that the described optimal transport problem is #P-hard even if all components of the first random vector are independent uniform Bernoulli random variables, while the second random vector has merely two atoms, and even if only approximate solutions are sought. We also develop a dynamic programming-type algorithm that approximates the Wasserstein distance in pseudo-polynomial time when the components of the first random vector follow arbitrary independent discrete distributions, and we identify special problem instances that can be solved exactly in strongly polynomial time.

math.OC↗

arXiv2022

A Planner-Trader Decomposition for Multi-Market Hydro Scheduling

Peak/off-peak spreads on European electricity forward and spot markets are eroding due to the ongoing nuclear phaseout in Germany and the steady growth in photovoltaic capacity. The reduced profitability of peak/off-peak arbitrage forces hydropower producers to recover part of their original profitability on the reserve markets. We propose a bi-layer stochastic programming framework for the optimal operation of a fleet of interconnected hydropower plants that sells energy on both the spot and the reserve markets. The outer layer (the planner's problem) optimizes end-of-day reservoir filling levels over one year, whereas the inner layer (the trader's problem) selects optimal hourly market bids within each day. Using an information restriction whereby the planner prescribes the end-of-day reservoir targets one day in advance, we prove that the trader's problem simplifies from an infinite-dimensional stochastic program with 25 stages to a finite two-stage stochastic program with only two scenarios. Substituting this reformulation back into the outer layer and approximating the reservoir targets by affine decision rules allows us to simplify the planner's problem from an infinite-dimensional stochastic program with 365 stages to a two-stage stochastic program that can conveniently be solved via the sample average approximation. Numerical experiments based on a cascade in the Salzburg region of Austria demonstrate the effectiveness of the suggested framework.

math.OC↗

arXiv2022

Efficient Learning of a Linear Dynamical System with Stability Guarantees

We propose a principled method for projecting an arbitrary square matrix to the non-convex set of asymptotically stable matrices. Leveraging ideas from large deviations theory, we show that this projection is optimal in an information-theoretic sense and that it simply amounts to shifting the initial matrix by an optimal linear quadratic feedback gain, which can be computed exactly and highly efficiently by solving a standard linear quadratic regulator problem. The proposed approach allows us to learn the system matrix of a stable linear dynamical system from a single trajectory of correlated state observations. The resulting estimator is guaranteed to be stable and offers explicit statistical bounds on the estimation error.

math.OC↗

arXiv2022

Data-Driven Chance Constrained Programs over Wasserstein Balls

We provide an exact deterministic reformulation for data-driven chance constrained programs over Wasserstein balls. For individual chance constraints as well as joint chance constraints with right-hand side uncertainty, our reformulation amounts to a mixed-integer conic program. In the special case of a Wasserstein ball with the $1$-norm or the $\infty$-norm, the cone is the nonnegative orthant, and the chance constrained program can be reformulated as a mixed-integer linear program. Our reformulation compares favourably to several state-of-the-art data-driven optimization schemes in our numerical experiments.

math.OC↗

arXiv2022

Semi-Discrete Optimal Transport: Hardness, Regularization and Numerical Solution

Semi-discrete optimal transport problems, which evaluate the Wasserstein distance between a discrete and a generic (possibly non-discrete) probability measure, are believed to be computationally hard. Even though such problems are ubiquitous in statistics, machine learning and computer vision, however, this perception has not yet received a theoretical justification. To fill this gap, we prove that computing the Wasserstein distance between a discrete probability measure supported on two points and the Lebesgue measure on the standard hypercube is already #P-hard. This insight prompts us to seek approximate solutions for semi-discrete optimal transport problems. We thus perturb the underlying transportation cost with an additive disturbance governed by an ambiguous probability distribution, and we introduce a distributionally robust dual optimal transport problem whose objective function is smoothed with the most adverse disturbance distributions from within a given ambiguity set. We further show that smoothing the dual objective function is equivalent to regularizing the primal objective function, and we identify several ambiguity sets that give rise to several known and new regularization schemes. As a byproduct, we discover an intimate relation between semi-discrete optimal transport problems and discrete choice models traditionally studied in psychology and economics. To solve the regularized optimal transport problems efficiently, we use a stochastic gradient descent algorithm with imprecise stochastic gradient oracles. A new convergence analysis reveals that this algorithm improves the best known convergence guarantee for semi-discrete optimal transport problems with entropic regularizers.

cs.LG↗

arXiv2021

Robust Generalization despite Distribution Shift via Minimum Discriminating Information

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 distribution. We employ the principle of minimum discriminating information to embed the available prior knowledge, and use distributionally robust optimization to account for uncertainty due to the limited samples. By leveraging large deviation results, we obtain explicit generalization bounds with respect to the unknown shifted distribution. Lastly, we demonstrate the versatility of our framework by demonstrating it on two rather distinct applications: (1) training classifiers on systematically biased data and (2) off-policy evaluation in Markov Decision Processes.

cs.LG↗

arXiv2021

Distributionally Robust Optimization with Markovian Data

We study a stochastic program where the probability distribution of the uncertain problem parameters is unknown and only indirectly observed via finitely many correlated samples generated by an unknown Markov chain with $d$ states. We propose a data-driven distributionally robust optimization model to estimate the problem's objective function and optimal solution. By leveraging results from large deviations theory, we derive statistical guarantees on the quality of these estimators. The underlying worst-case expectation problem is nonconvex and involves $\mathcal O(d^2)$ decision variables. Thus, it cannot be solved efficiently for large $d$. By exploiting the structure of this problem, we devise a customized Frank-Wolfe algorithm with convex direction-finding subproblems of size $\mathcal O(d)$. We prove that this algorithm finds a stationary point efficiently under mild conditions. The efficiency of the method is predicated on a dimensionality reduction enabled by a dual reformulation. Numerical experiments indicate that our approach has better computational and statistical properties than the state-of-the-art methods.

math.OC↗

arXiv2021

On Linear Optimization over Wasserstein Balls

Wasserstein balls, which contain all probability measures within a pre-specified Wasserstein distance to a reference measure, have recently enjoyed wide popularity in the distributionally robust optimization and machine learning communities to formulate and solve data-driven optimization problems with rigorous statistical guarantees. In this technical note we prove that the Wasserstein ball is weakly compact under mild conditions, and we offer necessary and sufficient conditions for the existence of optimal solutions. We also characterize the sparsity of solutions if the Wasserstein ball is centred at a discrete reference measure. In comparison with the existing literature, which has proved similar results under different conditions, our proofs are self-contained and shorter, yet mathematically rigorous, and our necessary and sufficient conditions for the existence of optimal solutions are easily verifiable in practice.

math.OC↗

arXiv2021

Sequential Domain Adaptation by Synthesizing Distributionally Robust Experts

Least squares estimators, when trained on a few target domain samples, may predict poorly. Supervised domain adaptation aims to improve the predictive accuracy by exploiting additional labeled training samples from a source distribution that is close to the target distribution. Given available data, we investigate novel strategies to synthesize a family of least squares estimator experts that are robust with regard to moment conditions. When these moment conditions are specified using Kullback-Leibler or Wasserstein-type divergences, we can find the robust estimators efficiently using convex optimization. We use the Bernstein online aggregation algorithm on the proposed family of robust experts to generate predictions for the sequential stream of target test samples. Numerical experiments on real data show that the robust strategies may outperform non-robust interpolations of the empirical least squares estimators.

cs.LG↗

arXiv2021

Topological Linear System Identification via Moderate Deviations Theory

Two dynamical systems are topologically equivalent when their phase-portraits can be morphed into each other by a homeomorphic coordinate transformation on the state space. The induced equivalence classes capture qualitative properties such as stability or the oscillatory nature of the state trajectories, for example. In this paper we develop a method to learn the topological class of an unknown stable system from a single trajectory of finitely many state observations. Using a moderate deviations principle for the least squares estimator of the unknown system matrix $θ$, we prove that the probability of misclassification decays exponentially with the number of observations at a rate that is proportional to the square of the smallest singular value of $θ$.

math.OC↗

arXiv2021

Bridging Bayesian and Minimax Mean Square Error Estimation via Wasserstein Distributionally Robust Optimization

We introduce a distributionally robust minimium mean square error estimation model with a Wasserstein ambiguity set to recover an unknown signal from a noisy observation. The proposed model can be viewed as a zero-sum game between a statistician choosing an estimator -- that is, a measurable function of the observation -- and a fictitious adversary choosing a prior -- that is, a pair of signal and noise distributions ranging over independent Wasserstein balls -- with the goal to minimize and maximize the expected squared estimation error, respectively. We show that if the Wasserstein balls are centered at normal distributions, then the zero-sum game admits a Nash equilibrium, where the players' optimal strategies are given by an {\em affine} estimator and a {\em normal} prior, respectively. We further prove that this Nash equilibrium can be computed by solving a tractable convex program. Finally, we develop a Frank-Wolfe algorithm that can solve this convex program orders of magnitude faster than state-of-the-art general purpose solvers. We show that this algorithm enjoys a linear convergence rate and that its direction-finding subproblems can be solved in quasi-closed form.

math.OC↗

arXiv2020

A Statistical Test for Probabilistic Fairness

Algorithms are now routinely used to make consequential decisions that affect human lives. Examples include college admissions, medical interventions or law enforcement. While algorithms empower us to harness all information hidden in vast amounts of data, they may inadvertently amplify existing biases in the available datasets. This concern has sparked increasing interest in fair machine learning, which aims to quantify and mitigate algorithmic discrimination. Indeed, machine learning models should undergo intensive tests to detect algorithmic biases before being deployed at scale. In this paper, we use ideas from the theory of optimal transport to propose a statistical hypothesis test for detecting unfair classifiers. Leveraging the geometry of the feature space, the test statistic quantifies the distance of the empirical distribution supported on the test samples to the manifold of distributions that render a pre-trained classifier fair. We develop a rigorous hypothesis testing mechanism for assessing the probabilistic fairness of any pre-trained logistic classifier, and we show both theoretically as well as empirically that the proposed test is asymptotically correct. In addition, the proposed framework offers interpretability by identifying the most favorable perturbation of the data so that the given classifier becomes fair.

cs.LG↗

arXiv2020

Conic Programming Reformulations of Two-Stage Distributionally Robust Linear Programs over Wasserstein Balls

Adaptive robust optimization problems are usually solved approximately by restricting the adaptive decisions to simple parametric decision rules. However, the corresponding approximation error can be substantial. In this paper we show that two-stage robust and distributionally robust linear programs can often be reformulated exactly as conic programs that scale polynomially with the problem dimensions. Specifically, when the ambiguity set constitutes a 2-Wasserstein ball centered at a discrete distribution, then the distributionally robust linear program is equivalent to a copositive program (if the problem has complete recourse) or can be approximated arbitrarily closely by a sequence of copositive programs (if the problem has sufficiently expensive recourse). These results directly extend to the classical robust setting and motivate strong tractable approximations of two-stage problems based on semidefinite approximations of the copositive cone. We also demonstrate that the two-stage distributionally robust optimization problem is equivalent to a tractable linear program when the ambiguity set constitutes a 1-Wasserstein ball centered at a discrete distribution and there are no support constraints.

math.OC↗

arXiv2020

A Distributionally Robust Approach to Fair Classification

We propose a distributionally robust logistic regression model with an unfairness penalty that prevents discrimination with respect to sensitive attributes such as gender or ethnicity. This model is equivalent to a tractable convex optimization problem if a Wasserstein ball centered at the empirical distribution on the training data is used to model distributional uncertainty and if a new convex unfairness measure is used to incentivize equalized opportunities. We demonstrate that the resulting classifier improves fairness at a marginal loss of predictive accuracy on both synthetic and real datasets. We also derive linear programming-based confidence bounds on the level of unfairness of any pre-trained classifier by leveraging techniques from optimal uncertainty quantification over Wasserstein balls.

cs.LG↗

arXiv2019

From Data to Decisions: Distributionally Robust Optimization is Optimal

We study stochastic programs where the decision-maker cannot observe the distribution of the exogenous uncertainties but has access to a finite set of independent samples from this distribution. In this setting, the goal is to find a procedure that transforms the data to an estimate of the expected cost function under the unknown data-generating distribution, i.e., a predictor, and an optimizer of the estimated cost function that serves as a near-optimal candidate decision, i.e., a prescriptor. As functions of the data, predictors and prescriptors constitute statistical estimators. We propose a meta-optimization problem to find the least conservative predictors and prescriptors subject to constraints on their out-of-sample disappointment. The out-of-sample disappointment quantifies the probability that the actual expected cost of the candidate decision under the unknown true distribution exceeds its predicted cost. Leveraging tools from large deviations theory, we prove that this meta-optimization problem admits a unique solution: The best predictor-prescriptor pair is obtained by solving a distributionally robust optimization problem over all distributions within a given relative entropy distance from the empirical distribution of the data.

math.OC↗

arXiv2019

Optimistic Distributionally Robust Optimization for Nonparametric Likelihood Approximation

The likelihood function is a fundamental component in Bayesian statistics. However, evaluating the likelihood of an observation is computationally intractable in many applications. In this paper, we propose a non-parametric approximation of the likelihood that identifies a probability measure which lies in the neighborhood of the nominal measure and that maximizes the probability of observing the given sample point. We show that when the neighborhood is constructed by the Kullback-Leibler divergence, by moment conditions or by the Wasserstein distance, then our \textit{optimistic likelihood} can be determined through the solution of a convex optimization problem, and it admits an analytical expression in particular cases. We also show that the posterior inference problem with our optimistic likelihood approximation enjoys strong theoretical performance guarantees, and it performs competitively in a probabilistic classification task.

cs.LG↗