Florian Huber

Qian Du, Mark M. Sullivan, James E. Saal et al.

This study presents an iterative AI-guided workflow that accelerates graphite-based anode development by improving both formulation feasibility and process robustness. Sequential learning via AI/ML-guided multiobjective inverse design for anode optimization was implemented using the Citrine Platform. Starting from a noisy, incomplete dataset, the Citrine Platform was used to generate early surrogate models, which despite low predictive certainty highlighted missing process constraints. By iteratively adding feasibility labels and boundary condition failures, the workflow rapidly converged toward manufacturable, higher-performing formulations. Fabrication reliability improved from frequent process failures to 100% successful cell production, while the fraction of cells delivering $\geq$ 350 mAh g$^{-1}$ increased from 28.4% to 84.8%, with capacity retention rising from 42.1% to 97.3%. These results demonstrate that structured, feedback-driven AI workflows can transform imperfect industrial data into actionable guidance, enabling faster, more reproducible optimization of battery electrode manufacturing.

Florian Huber, Artem Yushchenko, Benedikt Stratmann et al.

Accurate prediction of crop yield before harvest is of great importance for crop logistics, market planning, and food distribution around the world. Yield prediction requires monitoring of phenological and climatic characteristics over extended time periods to model the complex relations involved in crop development. Remote sensing satellite images provided by various satellites circumnavigating the world are a cheap and reliable way to obtain data for yield prediction. The field of yield prediction is currently dominated by Deep Learning approaches. While the accuracies reached with those approaches are promising, the needed amounts of data and the ``black-box'' nature can restrict the application of Deep Learning methods. The limitations can be overcome by proposing a pipeline to process remote sensing images into feature-based representations that allow the employment of Extreme Gradient Boosting (XGBoost) for yield prediction. A comparative evaluation of soybean yield prediction within the United States shows promising prediction accuracies compared to state-of-the-art yield prediction systems based on Deep Learning. Feature importances expose the near-infrared spectrum of light as an important feature within our models. The reported results hint at the capabilities of XGBoost for yield prediction and encourage future experiments with XGBoost for yield prediction on other crops in regions all around the world.

Florian Huber, Hannes Engler, Anna Kicherer et al.

Explainability in yield prediction helps us fully explore the potential of machine learning models that are already able to achieve high accuracy for a variety of yield prediction scenarios. The data included for the prediction of yields are intricate and the models are often difficult to understand. However, understanding the models can be simplified by using natural groupings of the input features. Grouping can be achieved, for example, by the time the features are captured or by the sensor used to do so. The state-of-the-art for interpreting machine learning models is currently defined by the game-theoretic approach of Shapley values. To handle groups of features, the calculated Shapley values are typically added together, ignoring the theoretical limitations of this approach. We explain the concept of Shapley values directly computed for predefined groups of features and introduce an algorithm to compute them efficiently on tree structures. We provide a blueprint for designing swarm plots that combine many local explanations for global understanding. Extensive evaluation of two different yield prediction problems shows the worth of our approach and demonstrates how we can enable a better understanding of yield prediction models in the future, ultimately leading to mutual enrichment of research and application.

Chiara Balestra, Florian Huber, Andreas Mayr et al.

Not all real-world data are labeled, and when labels are not available, it is often costly to obtain them. Moreover, as many algorithms suffer from the curse of dimensionality, reducing the features in the data to a smaller set is often of great utility. Unsupervised feature selection aims to reduce the number of features, often using feature importance scores to quantify the relevancy of single features to the task at hand. These scores can be based only on the distribution of variables and the quantification of their interactions. The previous literature, mainly investigating anomaly detection and clusters, fails to address the redundancy-elimination issue. We propose an evaluation of correlations among features to compute feature importance scores representing the contribution of single features in explaining the dataset's structure. Based on Coalitional Game Theory, our feature importance scores include a notion of redundancy awareness making them a tool to achieve redundancy-free feature selection. We show that the deriving features' selection outperforms competing methods in lowering the redundancy rate while maximizing the information contained in the data. We also introduce an approximated version of the algorithm to reduce the complexity of Shapley values' computations.

Roman Bushuiev, Anton Bushuiev, Niek F. de Jonge et al.

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of molecular structures. However, decoding a molecular structure from its mass spectrum is exceptionally challenging, even when performed by human experts. As a result, the vast majority of acquired MS/MS spectra remain uninterpreted, thereby limiting our understanding of the underlying (bio)chemical processes. Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym -- the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data. Our benchmark comprises the largest publicly available collection of high-quality labeled MS/MS spectra and defines three MS/MS annotation challenges: de novo molecular structure generation, molecule retrieval, and spectrum simulation. It includes new evaluation metrics and a generalization-demanding data split, therefore standardizing the MS/MS annotation tasks and rendering the problem accessible to the broad machine learning community. MassSpecGym is publicly available at https://github.com/pluskal-lab/MassSpecGym.

Alvin Inderka, Florian Huber, Volker Steinhage

While a variety of methods offer good yield prediction on histogrammed remote sensing data, vision Transformers are only sparsely represented in the literature. The Convolution vision Transformer (CvT) is being tested to evaluate vision Transformers that are currently achieving state-of-the-art results in many other vision tasks. CvT combines some of the advantages of convolution with the advantages of dynamic attention and global context fusion of Transformers. It performs worse than widely tested methods such as XGBoost and CNNs, but shows that Transformers have potential to improve yield prediction.

Martin Feldkircher, Florian Huber, Gary Koop et al.

Panel Vector Autoregressions (PVARs) are a popular tool for analyzing multi-country datasets. However, the number of estimated parameters can be enormous, leading to computational and statistical issues. In this paper, we develop fast Bayesian methods for estimating PVARs using integrated rotated Gaussian approximations. We exploit the fact that domestic information is often more important than international information and group the coefficients accordingly. Fast approximations are used to estimate the latter while the former are estimated with precision using Markov chain Monte Carlo techniques. We illustrate, using a huge model of the world economy, that it produces competitive forecasts quickly.

Florian Huber, Gary Koop, Luca Onorante et al.

This paper develops Bayesian econometric methods for posterior inference in non-parametric mixed frequency VARs using additive regression trees. We argue that regression tree models are ideally suited for macroeconomic nowcasting in the face of extreme observations, for instance those produced by the COVID-19 pandemic of 2020. This is due to their flexibility and ability to model outliers. In an application involving four major euro area countries, we find substantial improvements in nowcasting performance relative to a linear mixed frequency VAR.

Diego Rodriguez, Florian Huber, Sven Behnke

In this paper, we propose a novel approach to solve the 3D non-rigid registration problem from RGB images using Convolutional Neural Networks (CNNs). Our objective is to find a deformation field (typically used for transferring knowledge between instances, e.g., grasping skills) that warps a given 3D canonical model into a novel instance observed by a single-view RGB image. This is done by training a CNN that infers a deformation field for the visible parts of the canonical model and by employing a learned shape (latent) space for inferring the deformations of the occluded parts. As result of the registration, the observed model is reconstructed. Because our method does not need depth information, it can register objects that are typically hard to perceive with RGB-D sensors, e.g. with transparent or shiny surfaces. Even without depth data, our approach outperforms the Coherent Point Drift (CPD) registration method for the evaluated object categories.

Florian Huber, Luca Rossini

Vector autoregressive (VAR) models assume linearity between the endogenous variables and their lags. This assumption might be overly restrictive and could have a deleterious impact on forecasting accuracy. As a solution, we propose combining VAR with Bayesian additive regression tree (BART) models. The resulting Bayesian additive vector autoregressive tree (BAVART) model is capable of capturing arbitrary non-linear relations between the endogenous variables and the covariates without much input from the researcher. Since controlling for heteroscedasticity is key for producing precise density forecasts, our model allows for stochastic volatility in the errors. We apply our model to two datasets. The first application shows that the BAVART model yields highly competitive forecasts of the US term structure of interest rates. In a second application, we estimate our model using a moderately sized Eurozone dataset to investigate the dynamic effects of uncertainty on the economy.