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Mikkel N. Schmidt

Publications and source records attributed to Mikkel N. Schmidt.

At least 19 recordsLinked to original sources
arXiv2026

Semi-Supervised Learning for Molecular Graphs via Ensemble Consensus

Machine learning is transforming molecular sciences by accelerating property prediction, simulation, and the discovery of new molecules and materials. Acquiring labeled data in these domains is often costly and time-consuming, whereas large collections of unlabeled molecular data are readily available. Standard semi-supervised learning methods often rely on label-preserving augmentations, which are challenging to design in the molecular domain, where minor changes can drastically alter properties. In this work, we show that semi-supervised methods that rely on an ensemble consensus can boost predictive accuracy across a diverse range of molecular datasets, task types, and graph neural network architectures. We find that training with an ensemble consensus objective increases robustness in models and exhibits an effect similar to knowledge distillation; an individual member of an ensemble trained this way outperforms a full ensemble trained in a traditional supervised fashion in almost all cases. In addition, this type of semi-supervised training reduces calibration error.

cs.LG↗
arXiv2026

Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening

Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models are trained on spectra computed from lower levels of theory or rely on rotation-invariant scalar features, limiting their geometric expressiveness. We explore the use of equivariant graph neural networks for optical spectra prediction, adapting GotenNet to this task and evaluating it on multiple datasets including a recently published collection of 10,533 structures with spectra computed at the level of the random phase approximation (RPA). The proposed model outperforms the current state of the art, with the largest gains in the 0-8 eV range and on predicting the static real permittivity, both of particular relevance for thin-film optics.

physics.optics↗
arXiv2026

A comprehensive evaluation of pretraining strategies for channel-agnostic contrastive self-supervision of biosignals

Contrastive learning yields impressive results for self-supervision in computer vision. The approach relies on the creation of positive pairs, something which is often achieved through augmentations. However, for multivariate time series effective augmentations can be difficult to design. Additionally, the number of input channels for biosignal datasets often varies from application to application, limiting the usefulness of large self-supervised models trained with specific channel configurations. Motivated by these challenges, we set out to investigate strategies for creation of positive pairs for channel-agnostic self-supervision of biosignals. We introduce contrastive random lead coding (CRLC), where random subsets of the input channels are used to create positive pairs and compare with using augmentations and neighboring segments in time as positive pairs. We validate our approach by pre-training models on EEG and ECG data, and then fine-tuning them for downstream tasks. CRLC outperforms competing strategies in both scenarios in the channel-agnostic setting. Notably, for EEG tasks CRLC surpasses the current state-of-the-art reference model. While, the state-of-the-art reference model is superior in the ECG task, incorporating CRLC allows us to obtain comparable results. In conclusion, CRLC helps generalization across variable channel setups when training our channel-agnostic model. The code is available at https://github.com/theabrusch/Multiview_TS_SSL.

eess.SP↗
arXiv2026

Same Graph, Different Likelihoods: Calibration of Autoregressive Graph Generators via Permutation-Equivalent Encodings

Autoregressive graph generators define likelihoods via a sequential construction process, but these likelihoods are only meaningful if they are consistent across all linearizations of the same graph. Segmented Eulerian Neighborhood Trails (SENT), a recent linearization method, converts graphs into sequences that can be perfectly decoded and efficiently processed by language models, but admit multiple equivalent linearizations of the same graph. We quantify violations in assigned negative log-likelihood (NLL) using the coefficient of variation across equivalent linearizations, which we call Linearization Uncertainty (LU). Training transformers under four linearization strategies on two datasets, we show that biased orderings achieve lower NLL on their native order but exhibit expected calibration error (ECE) two orders of magnitude higher under random permutation, indicating that these models have learned their training linearization rather than the underlying graph. On the molecular graph benchmark QM9, NLL for generated graphs is negatively correlated with molecular stability (AUC $=0.43$), while LU achieves AUC $=0.85$, suggesting that permutation-based evaluation provides a more reliable quality check for generated molecules. Code is available at https://github.com/lauritsf/linearization-uncertainty

cs.LG↗
arXiv2026

Practical Deep Heteroskedastic Regression

Uncertainty quantification (UQ) in deep learning regression is of wide interest, as it supports critical applications including sequential decision making and risk-sensitive tasks. In heteroskedastic regression, where the uncertainty of the target depends on the input, a common approach is to train a neural network that parameterizes the mean and the variance of the predictive distribution. Still, training deep heteroskedastic regression models poses practical challenges in the trade-off between uncertainty quantification and mean prediction, such as optimization difficulties, representation collapse, and variance overfitting. In this work we identify previously undiscussed fallacies and propose a simple and efficient procedure that addresses these challenges jointly by post-hoc fitting a variance model across the intermediate layers of a pretrained network on a hold-out dataset. We demonstrate that our method achieves on-par or state-of-the-art uncertainty quantification on several molecular graph datasets, without compromising mean prediction accuracy and remaining cheap to use at prediction time.

cs.LG↗
arXiv2025

On Joint Regularization and Calibration in Deep Ensembles

Deep ensembles are a powerful tool in machine learning, improving both model performance and uncertainty calibration. While ensembles are typically formed by training and tuning models individually, evidence suggests that jointly tuning the ensemble can lead to better performance. This paper investigates the impact of jointly tuning weight decay, temperature scaling, and early stopping on both predictive performance and uncertainty quantification. Additionally, we propose a partially overlapping holdout strategy as a practical compromise between enabling joint evaluation and maximizing the use of data for training. Our results demonstrate that jointly tuning the ensemble generally matches or improves performance, with significant variation in effect size across different tasks and metrics. We highlight the trade-offs between individual and joint optimization in deep ensemble training, with the overlapping holdout strategy offering an attractive practical solution. We believe our findings provide valuable insights and guidance for practitioners looking to optimize deep ensemble models. Code is available at: https://github.com/lauritsf/ensemble-optimality-gap

cs.LG↗
arXiv2025

Kinetic Langevin Diffusion for Crystalline Materials Generation

Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves multiple modalities, with some defined on specific manifolds. Notably, the treatment of fractional coordinates representing atomic positions in the unit cell requires careful consideration, as they lie on a hypertorus. In this work, we introduce Kinetic Langevin Diffusion for Materials (KLDM), a novel diffusion model for crystalline materials generation, where the key innovation resides in the modeling of the coordinates. Instead of resorting to Riemannian diffusion on the hypertorus directly, we generalize Trivialized Diffusion Model (TDM) to account for the symmetries inherent to crystals. By coupling coordinates with auxiliary Euclidean variables representing velocities, the diffusion process is now offset to a flat space. This allows us to effectively perform diffusion on the hypertorus while providing a training objective that accounts for the periodic translation symmetry of the true data distribution. We evaluate KLDM on both Crystal Structure Prediction (CSP) and De-novo Generation (DNG) tasks, demonstrating its competitive performance with current state-of-the-art models.

cs.LG↗
arXiv2025

Equivariant Neural Diffusion for Molecule Generation

We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-of-the-art equivariant diffusion models, the key innovation in END lies in its learnable forward process for enhanced generative modelling. Rather than pre-specified, the forward process is parameterized through a time- and data-dependent transformation that is equivariant to rigid transformations. Through a series of experiments on standard molecule generation benchmarks, we demonstrate the competitive performance of END compared to several strong baselines for both unconditional and conditional generation.

cs.LG↗
arXiv2025

Mode Mismatch Mitigation in Gaussian-Modulated CV-QKD

Technical limitations in pulse shaping lead to mode mismatch, which significantly reduces the secure key rate in CV-QKD systems. To address this, a machine learning approach is employed to optimize the transmitter pulse-shape, effectively minimizing mode mismatch and yielding substantial performance improvements.

cs.IT↗
arXiv2025

FLEXtime: Filterbank learning to explain time series

State-of-the-art methods for explaining predictions from time series involve learning an instance-wise saliency mask for each time step; however, many types of time series are difficult to interpret in the time domain, due to the inherently complex nature of the data. Instead, we propose to view time series explainability as saliency maps over interpretable parts, leaning on established signal processing methodology on signal decomposition. Specifically, we propose a new method called FLEXtime that uses a bank of bandpass filters to split the time series into frequency bands. Then, we learn the combination of these bands that optimally explains the model's prediction. Our extensive evaluation shows that, on average, FLEXtime outperforms state-of-the-art explainability methods across a range of datasets. FLEXtime fills an important gap in the current time series explainability methodology and is a valuable tool for a wide range of time series such as EEG and audio. Code is available at https://github.com/theabrusch/FLEXtime.

cs.LG↗
arXiv2025

On Local Posterior Structure in Deep Ensembles

Bayesian Neural Networks (BNNs) often improve model calibration and predictive uncertainty quantification compared to point estimators such as maximum-a-posteriori (MAP). Similarly, deep ensembles (DEs) are also known to improve calibration, and therefore, it is natural to hypothesize that deep ensembles of BNNs (DE-BNNs) should provide even further improvements. In this work, we systematically investigate this across a number of datasets, neural network architectures, and BNN approximation methods and surprisingly find that when the ensembles grow large enough, DEs consistently outperform DE-BNNs on in-distribution data. To shine light on this observation, we conduct several sensitivity and ablation studies. Moreover, we show that even though DE-BNNs outperform DEs on out-of-distribution metrics, this comes at the cost of decreased in-distribution performance. As a final contribution, we open-source the large pool of trained models to facilitate further research on this topic.

cs.LG↗
arXiv2024

End-to-End Learning of Transmitter and Receiver Filters in Bandwidth Limited Fiber Optic Communication Systems

This paper investigates the application of end-to-end (E2E) learning for joint optimization of pulse-shaper and receiver filter to reduce intersymbol interference (ISI) in bandwidth-limited communication systems. We investigate this in two numerical simulation models: 1) an additive white Gaussian noise (AWGN) channel with bandwidth limitation and 2) an intensity modulated direct detection (IM/DD) link employing an electro-absorption modulator. For both simulation models, we implement a wavelength division multiplexing (WDM) scheme to ensure that the learned filters adhere to the bandwidth constraints of the WDM channels. Our findings reveal that E2E learning greatly surpasses traditional single-sided transmitter pulse-shaper or receiver filter optimization methods, achieving significant performance gains in terms of symbol error rate with shorter filter lengths. These results suggest that E2E learning can decrease the complexity and enhance the performance of future high-speed optical communication systems.

eess.SP↗
arXiv2024

FreqRISE: Explaining time series using frequency masking

Time-series data are fundamentally important for many critical domains such as healthcare, finance, and climate, where explainable models are necessary for safe automated decision making. To develop explainable artificial intelligence in these domains therefore implies explaining salient information in the time series. Current methods for obtaining saliency maps assume localized information in the raw input space. In this paper, we argue that the salient information of a number of time series is more likely to be localized in the frequency domain. We propose FreqRISE, which uses masking-based methods to produce explanations in the frequency and time-frequency domain, and outperforms strong baselines across a number of tasks. The source code is available here: \url{https://github.com/theabrusch/FreqRISE}.

cs.LG↗
arXiv2024

Blind Equalization using a Variational Autoencoder with Second Order Volterra Channel Model

Existing communication hardware is being exerted to its limits to accommodate for the ever increasing internet usage globally. This leads to non-linear distortion in the communication link that requires non-linear equalization techniques to operate the link at a reasonable bit error rate. This paper addresses the challenge of blind non-linear equalization using a variational autoencoder (VAE) with a second-order Volterra channel model. The VAE framework's costfunction, the evidence lower bound (ELBO), is derived for real-valued constellations and can be evaluated analytically without resorting to sampling techniques. We demonstrate the effectiveness of our approach through simulations on a synthetic Wiener-Hammerstein channel and a simulated intensity modulated direct detection (IM/DD) optical link. The results show significant improvements in equalization performance, compared to a VAE with linear channel assumptions, highlighting the importance of appropriate channel modeling in unsupervised VAE equalizer frameworks.

eess.SP↗
arXiv2024

Synthetic data shuffling accelerates the convergence of federated learning under data heterogeneity

In federated learning, data heterogeneity is a critical challenge. A straightforward solution is to shuffle the clients' data to homogenize the distribution. However, this may violate data access rights, and how and when shuffling can accelerate the convergence of a federated optimization algorithm is not theoretically well understood. In this paper, we establish a precise and quantifiable correspondence between data heterogeneity and parameters in the convergence rate when a fraction of data is shuffled across clients. We prove that shuffling can quadratically reduce the gradient dissimilarity with respect to the shuffling percentage, accelerating convergence. Inspired by the theory, we propose a practical approach that addresses the data access rights issue by shuffling locally generated synthetic data. The experimental results show that shuffling synthetic data improves the performance of multiple existing federated learning algorithms by a large margin.

cs.LG↗
arXiv2023

Coherent energy and force uncertainty in deep learning force fields

In machine learning energy potentials for atomic systems, forces are commonly obtained as the negative derivative of the energy function with respect to atomic positions. To quantify aleatoric uncertainty in the predicted energies, a widely used modeling approach involves predicting both a mean and variance for each energy value. However, this model is not differentiable under the usual white noise assumption, so energy uncertainty does not naturally translate to force uncertainty. In this work we propose a machine learning potential energy model in which energy and force aleatoric uncertainty are linked through a spatially correlated noise process. We demonstrate our approach on an equivariant messages passing neural network potential trained on energies and forces on two out-of-equilibrium molecular datasets. Furthermore, we also show how to obtain epistemic uncertainties in this setting based on a Bayesian interpretation of deep ensemble models.

stat.ML↗
arXiv2023

Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces

Inexpensive machine learning potentials are increasingly being used to speed up structural optimization and molecular dynamics simulations of materials by iteratively predicting and applying interatomic forces. In these settings, it is crucial to detect when predictions are unreliable to avoid wrong or misleading results. Here, we present a complete framework for training and recalibrating graph neural network ensemble models to produce accurate predictions of energy and forces with calibrated uncertainty estimates. The proposed method considers both epistemic and aleatoric uncertainty and the total uncertainties are recalibrated post hoc using a nonlinear scaling function to achieve good calibration on previously unseen data, without loss of predictive accuracy. The method is demonstrated and evaluated on two challenging, publicly available datasets, ANI-1x (Smith et al.) and Transition1x (Schreiner et al.), both containing diverse conformations far from equilibrium. A detailed analysis of the predictive performance and uncertainty calibration is provided. In all experiments, the proposed method achieved low prediction error and good uncertainty calibration, with predicted uncertainty correlating with expected error, on energy and forces. To the best of our knowledge, the method presented in this paper is the first to consider a complete framework for obtaining calibrated epistemic and aleatoric uncertainty predictions on both energy and forces in ML potentials.

physics.chem-ph↗