Jonas M. Kübler

Jonas M. Kübler, Vincent Stimper, Simon Buchholz et al.

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.

Yifan Yang, Kai Zhen, Bhavana Ganesh et al.

Large Language Models (LLMs) pruning seeks to remove unimportant weights for inference speedup with minimal accuracy impact. However, existing methods often suffer from accuracy degradation without full-model sparsity-aware fine-tuning. This paper presents Wanda++, a novel pruning framework that outperforms the state-of-the-art methods by utilizing decoder-block-level \textbf{regional} gradients. Specifically, Wanda++ improves the pruning score with regional gradients for the first time and proposes an efficient regional optimization method to minimize pruning-induced output discrepancies between the dense and sparse decoder output. Notably, Wanda++ improves perplexity by up to 32\% over Wanda in the language modeling task and generalizes effectively to downstream tasks. Moreover, despite updating weights with regional optimization, Wanda++ remains orthogonal to sparsity-aware fine-tuning, further reducing perplexity with LoRA in great extend. Our approach is lightweight, pruning a 7B LLaMA model in under 10 minutes on a single H100 GPU.

Xinyu Wang, Jonas M. Kübler, Kailash Budhathoki et al.

When serving a single base LLM with several different LoRA adapters simultaneously, the adapters cannot simply be merged with the base model's weights as the adapter swapping would create overhead and requests using different adapters could not be batched. Rather, the LoRA computations have to be separated from the base LLM computations, and in a multi-device setup the LoRA adapters can be sharded in a way that is well aligned with the base model's tensor parallel execution, as proposed in S-LoRA. However, the S-LoRA sharding strategy encounters some communication overhead, which may be small in theory, but can be large in practice. In this paper, we propose to constrain certain LoRA factors to be block-diagonal, which allows for an alternative way of sharding LoRA adapters that does not require any additional communication for the LoRA computations. We demonstrate in extensive experiments that our block-diagonal LoRA approach is similarly parameter efficient as standard LoRA (i.e., for a similar number of parameters it achieves similar downstream performance) and that it leads to significant end-to-end speed-up over S-LoRA. For example, when serving on eight A100 GPUs, we observe up to 1.79x (1.23x) end-to-end speed-up with 0.87x (1.74x) the number of adapter parameters for Llama-3.1-70B, and up to 1.63x (1.3x) end-to-end speed-up with 0.86x (1.73x) the number of adapter parameters for Llama-3.1-8B.

Luigi Gresele, Julius von Kügelgen, Jonas M. Kübler et al.

We introduce an approach to counterfactual inference based on merging information from multiple datasets. We consider a causal reformulation of the statistical marginal problem: given a collection of marginal structural causal models (SCMs) over distinct but overlapping sets of variables, determine the set of joint SCMs that are counterfactually consistent with the marginal ones. We formalise this approach for categorical SCMs using the response function formulation and show that it reduces the space of allowed marginal and joint SCMs. Our work thus highlights a new mode of falsifiability through additional variables, in contrast to the statistical one via additional data.

Sofiene Jerbi, Lukas J. Fiderer, Hendrik Poulsen Nautrup et al.

Machine learning algorithms based on parametrized quantum circuits are prime candidates for near-term applications on noisy quantum computers. In this direction, various types of quantum machine learning models have been introduced and studied extensively. Yet, our understanding of how these models compare, both mutually and to classical models, remains limited. In this work, we identify a constructive framework that captures all standard models based on parametrized quantum circuits: that of linear quantum models. In particular, we show using tools from quantum information theory how data re-uploading circuits, an apparent outlier of this framework, can be efficiently mapped into the simpler picture of linear models in quantum Hilbert spaces. Furthermore, we analyze the experimentally-relevant resource requirements of these models in terms of qubit number and amount of data needed to learn. Based on recent results from classical machine learning, we prove that linear quantum models must utilize exponentially more qubits than data re-uploading models in order to solve certain learning tasks, while kernel methods additionally require exponentially more data points. Our results provide a more comprehensive view of quantum machine learning models as well as insights on the compatibility of different models with NISQ constraints.

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.

Jonas M. Kübler, Wittawat Jitkrittum, Bernhard Schölkopf et al.

The Maximum Mean Discrepancy (MMD) has been the state-of-the-art nonparametric test for tackling the two-sample problem. Its statistic is given by the difference in expectations of the witness function, a real-valued function defined as a weighted sum of kernel evaluations on a set of basis points. Typically the kernel is optimized on a training set, and hypothesis testing is performed on a separate test set to avoid overfitting (i.e., control type-I error). That is, the test set is used to simultaneously estimate the expectations and define the basis points, while the training set only serves to select the kernel and is discarded. In this work, we propose to use the training data to also define the weights and the basis points for better data efficiency. We show that 1) the new test is consistent and has a well-controlled type-I error; 2) the optimal witness function is given by a precision-weighted mean in the reproducing kernel Hilbert space associated with the kernel; and 3) the test power of the proposed test is comparable or exceeds that of the MMD and other modern tests, as verified empirically on challenging synthetic and real problems (e.g., Higgs data).

Jonas M. Kübler, Wittawat Jitkrittum, Bernhard Schölkopf et al.

Modern large-scale kernel-based tests such as maximum mean discrepancy (MMD) and kernelized Stein discrepancy (KSD) optimize kernel hyperparameters on a held-out sample via data splitting to obtain the most powerful test statistics. While data splitting results in a tractable null distribution, it suffers from a reduction in test power due to smaller test sample size. Inspired by the selective inference framework, we propose an approach that enables learning the hyperparameters and testing on the full sample without data splitting. Our approach can correctly calibrate the test in the presence of such dependency, and yield a test threshold in closed form. At the same significance level, our approach's test power is empirically larger than that of the data-splitting approach, regardless of its split proportion.

Jonas M. Kübler, Krikamol Muandet, Bernhard Schölkopf

The kernel mean embedding of probability distributions is commonly used in machine learning as an injective mapping from distributions to functions in an infinite dimensional Hilbert space. It allows us, for example, to define a distance measure between probability distributions, called maximum mean discrepancy (MMD). In this work, we propose to represent probability distributions in a pure quantum state of a system that is described by an infinite dimensional Hilbert space. This enables us to work with an explicit representation of the mean embedding, whereas classically one can only work implicitly with an infinite dimensional Hilbert space through the use of the kernel trick. We show how this explicit representation can speed up methods that rely on inner products of mean embeddings and discuss the theoretical and experimental challenges that need to be solved in order to achieve these speedups.