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Goutham Rajendran, Simon Buchholz, Bryon Aragam, Bernhard Schölkopf, Pradeep Ravikumar

To build intelligent machine learning systems, there are two broad approaches. One approach is to build inherently interpretable models, as endeavored by the growing field of causal representation learning. The other approach is to build highly-performant foundation models and then invest efforts into understanding how they work. In this work, we relate these two approaches and study how to learn human-interpretable concepts from data. Weaving together ideas from both fields, we formally define a notion of concepts and show that they can be provably recovered from diverse data. Experiments on synthetic data and large language models show the utility of our unified approach.

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Simon Buchholz, Goutham Rajendran, Elan Rosenfeld, Bryon Aragam, Bernhard Schölkopf, Pradeep Ravikumar

We study the problem of learning causal representations from unknown, latent interventions in a general setting, where the latent distribution is Gaussian but the mixing function is completely general. We prove strong identifiability results given unknown single-node interventions, i.e., without having access to the intervention targets. This generalizes prior works which have focused on weaker classes, such as linear maps or paired counterfactual data. This is also the first instance of causal identifiability from non-paired interventions for deep neural network embeddings. Our proof relies on carefully uncovering the high-dimensional geometric structure present in the data distribution after a non-linear density transformation, which we capture by analyzing quadratic forms of precision matrices of the latent distributions. Finally, we propose a contrastive algorithm to identify the latent variables in practice and evaluate its performance on various tasks.

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Wendong Liang, Armin Kekić, Julius von Kügelgen, Simon Buchholz, Michel Besserve, Luigi Gresele, Bernhard Schölkopf

Independent Component Analysis (ICA) aims to recover independent latent variables from observed mixtures thereof. Causal Representation Learning (CRL) aims instead to infer causally related (thus often statistically dependent) latent variables, together with the unknown graph encoding their causal relationships. We introduce an intermediate problem termed Causal Component Analysis (CauCA). CauCA can be viewed as a generalization of ICA, modelling the causal dependence among the latent components, and as a special case of CRL. In contrast to CRL, it presupposes knowledge of the causal graph, focusing solely on learning the unmixing function and the causal mechanisms. Any impossibility results regarding the recovery of the ground truth in CauCA also apply for CRL, while possibility results may serve as a stepping stone for extensions to CRL. We characterize CauCA identifiability from multiple datasets generated through different types of interventions on the latent causal variables. As a corollary, this interventional perspective also leads to new identifiability results for nonlinear ICA -- a special case of CauCA with an empty graph -- requiring strictly fewer datasets than previous results. We introduce a likelihood-based approach using normalizing flows to estimate both the unmixing function and the causal mechanisms, and demonstrate its effectiveness through extensive synthetic experiments in the CauCA and ICA setting.

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Maximilian Dax, Jonas Wildberger, Simon Buchholz, Stephen R. Green, Jakob H. Macke, Bernhard Schölkopf

Neural posterior estimation methods based on discrete normalizing flows have become established tools for simulation-based inference (SBI), but scaling them to high-dimensional problems can be challenging. Building on recent advances in generative modeling, we here present flow matching posterior estimation (FMPE), a technique for SBI using continuous normalizing flows. Like diffusion models, and in contrast to discrete flows, flow matching allows for unconstrained architectures, providing enhanced flexibility for complex data modalities. Flow matching, therefore, enables exact density evaluation, fast training, and seamless scalability to large architectures--making it ideal for SBI. We show that FMPE achieves competitive performance on an established SBI benchmark, and then demonstrate its improved scalability on a challenging scientific problem: for gravitational-wave inference, FMPE outperforms methods based on comparable discrete flows, reducing training time by 30% with substantially improved accuracy. Our work underscores the potential of FMPE to enhance performance in challenging inference scenarios, thereby paving the way for more advanced applications to scientific problems.

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Simon Buchholz, Jonas M. Kübler, Bernhard Schölkopf

Multi armed bandits are one of the theoretical pillars of reinforcement learning. Recently, the investigation of quantum algorithms for multi armed bandit problems was started, and it was found that a quadratic speed-up is possible when the arms and the randomness of the rewards of the arms can be queried in superposition. Here we introduce further bandit models where we only have limited access to the randomness of the rewards, but we can still query the arms in superposition. We show that this impedes any speed-up of quantum algorithms.

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Simon Buchholz, Michel Besserve, Bernhard Schölkopf

Unsupervised learning of latent variable models (LVMs) is widely used to represent data in machine learning. When such models reflect the ground truth factors and the mechanisms mapping them to observations, there is reason to expect that they allow generalization in downstream tasks. It is however well known that such identifiability guaranties are typically not achievable without putting constraints on the model class. This is notably the case for nonlinear Independent Component Analysis, in which the LVM maps statistically independent variables to observations via a deterministic nonlinear function. Several families of spurious solutions fitting perfectly the data, but that do not correspond to the ground truth factors can be constructed in generic settings. However, recent work suggests that constraining the function class of such models may promote identifiability. Specifically, function classes with constraints on their partial derivatives, gathered in the Jacobian matrix, have been proposed, such as orthogonal coordinate transformations (OCT), which impose orthogonality of the Jacobian columns. In the present work, we prove that a subclass of these transformations, conformal maps, is identifiable and provide novel theoretical results suggesting that OCTs have properties that prevent families of spurious solutions to spoil identifiability in a generic setting.

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Jonas M. Kübler, Vincent Stimper, Simon Buchholz, Krikamol Muandet, Bernhard Schölkopf

Two-sample tests are important in statistics and machine learning, both as tools for scientific discovery as well as to detect distribution shifts. This led to the development of many sophisticated test procedures going beyond the standard supervised learning frameworks, whose usage can require specialized knowledge about two-sample testing. We use a simple test that takes the mean discrepancy of a witness function as the test statistic and prove that minimizing a squared loss leads to a witness with optimal testing power. This allows us to leverage recent advancements in AutoML. Without any user input about the problems at hand, and using the same method for all our experiments, our AutoML two-sample test achieves competitive performance on a diverse distribution shift benchmark as well as on challenging two-sample testing problems. We provide an implementation of the AutoML two-sample test in the Python package autotst.

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Jonas M. Kübler, Simon Buchholz, Bernhard Schölkopf

It has been hypothesized that quantum computers may lend themselves well to applications in machine learning. In the present work, we analyze function classes defined via quantum kernels. Quantum computers offer the possibility to efficiently compute inner products of exponentially large density operators that are classically hard to compute. However, having an exponentially large feature space renders the problem of generalization hard. Furthermore, being able to evaluate inner products in high dimensional spaces efficiently by itself does not guarantee a quantum advantage, as already classically tractable kernels can correspond to high- or infinite-dimensional reproducing kernel Hilbert spaces (RKHS). We analyze the spectral properties of quantum kernels and find that we can expect an advantage if their RKHS is low dimensional and contains functions that are hard to compute classically. If the target function is known to lie in this class, this implies a quantum advantage, as the quantum computer can encode this inductive bias, whereas there is no classically efficient way to constrain the function class in the same way. However, we show that finding suitable quantum kernels is not easy because the kernel evaluation might require exponentially many measurements. In conclusion, our message is a somewhat sobering one: we conjecture that quantum machine learning models can offer speed-ups only if we manage to encode knowledge about the problem at hand into quantum circuits, while encoding the same bias into a classical model would be hard. These situations may plausibly occur when learning on data generated by a quantum process, however, they appear to be harder to come by for classical datasets.

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