pwc-archive/papers-with-abstracts huggingface dataset:
Domain Randomization is Sample Efficient for Linear Quadratic Control
Authors: Tesshu Fujinami, Bruce D. Lee, Nikolai Matni, George J. Pappas
Date: 2025-02-17 00:00:00

We study the sample efficiency of domain randomization and robust control for the benchmark problem of learning the linear quadratic regulator (LQR). Domain randomization, which synthesizes controllers by minimizing average performance over a distribution of model parameters, has achieved empirical success in robotics, but its theoretical properties remain poorly understood. We establish that with an appropriately chosen sampling distribution, domain randomization achieves the optimal asymptotic rate of decay in the excess cost, matching certainty equivalence. We further demonstrate that robust control, while potentially overly conservative, exhibits superior performance in the low-data regime due to its ability to stabilize uncertain systems with coarse parameter estimates. We propose a gradient-based algorithm for domain randomization that performs well in numerical experiments, which enables us to validate the trends predicted by our analysis. These results provide insights into the use of domain randomization in learning-enabled control, and highlight several open questions about its application to broader classes of systems.
Learning the Universe: Learning to Optimize Cosmic Initial Conditions with Non-Differentiable Structure Formation Models
Authors: Ludvig Doeser, Metin Ata, Jens Jasche
Date: 2025-02-18 00:00:00

Making the most of next-generation galaxy clustering surveys requires overcoming challenges in complex, non-linear modelling to access the significant amount of information at smaller cosmological scales. Field-level inference has provided a unique opportunity beyond summary statistics to use all of the information of the galaxy distribution. However, addressing current challenges often necessitates numerical modelling that incorporates non-differentiable components, hindering the use of efficient gradient-based inference methods. In this paper, we introduce Learning the Universe by Learning to Optimize (LULO), a gradient-free framework for reconstructing the 3D cosmic initial conditions. Our approach advances deep learning to train an optimization algorithm capable of fitting state-of-the-art non-differentiable simulators to data at the field level. Importantly, the neural optimizer solely acts as a search engine in an iterative scheme, always maintaining full physics simulations in the loop, ensuring scalability and reliability. We demonstrate the method by accurately reconstructing initial conditions from $M_{200\mathrm{c}}$ halos identified in a dark matter-only $N$-body simulation with a spherical overdensity algorithm. The derived dark matter and halo overdensity fields exhibit $\geq80\%$ cross-correlation with the ground truth into the non-linear regime $k \sim 1h$ Mpc$^{-1}$. Additional cosmological tests reveal accurate recovery of the power spectra, bispectra, halo mass function, and velocities. With this work, we demonstrate a promising path forward to non-linear field-level inference surpassing the requirement of a differentiable physics model.
Evaluation of EAS directions based on TAIGA HiSCORE data using fully connected neural networks
Authors: A. P. Kryukov, S. P. Polyakov, Yu. Yu. Dubenskaya, E. O. Gres, E. B. Postnikov, P. A. Volchugov, D. P. Zhurov
Date: 2025-02-19 00:00:00

The direction of extensive air showers can be used to determine the source of gamma quanta and plays an important role in estimating the energy of the primary particle. The data from an array of non-imaging Cherenkov detector stations HiSCORE in the TAIGA experiment registering the number of photoelectrons and detection time can be used to estimate the shower direction with high accuracy. In this work, we use artificial neural networks trained on Monte Carlo-simulated TAIGA HiSCORE data for gamma quanta to obtain shower direction estimates. The neural networks are multilayer perceptrons with skip connections using partial data from several HiSCORE stations as inputs; composite estimates are derived from multiple individual estimates by the neural networks. We apply a two-stage algorithm in which the direction estimates obtained in the first stage are used to transform the input data and refine the estimates. The mean error of the final estimates is less than 0.25 degrees. The approach will be used for multimodal analysis of the data from several types of detectors used in the TAIGA experiment.
AI-Driven Discovery of High Performance Polymer Electrodes for Next-Generation Batteries
Authors: Subhash V. S. Ganti, Lukas Woelfel, Christopher Kuenneth
Date: 2025-02-19 00:00:00
Tasks: Meta-Learning

The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic materials offers a promising alternative, thereby reducing the carbon footprint of batteries by one order of magnitude. However, this approach faces critical obstacles, including the limited availability of suitable redox-active organic materials and issues such as lower electronic conductivity, voltage, specific capacity, and long-term stability. To overcome the limitations for lower voltage and specific capacity, a machine learning (ML) driven battery informatics framework is developed and implemented. This framework utilizes an extensive battery dataset and advanced ML techniques to accelerate and enhance the identification, optimization, and design of redox-active organic materials. In this contribution, a data-fusion ML coupled meta learning model capable of predicting the battery properties, voltage and specific capacity, for various organic negative electrodes and charge carriers (positive electrode materials) combinations is presented. The ML models accelerate experimentation, facilitate the inverse design of battery materials, and identify suitable candidates from three extensive material libraries to advance sustainable energy-storage technologies.
Enhancing Machine Learning Potentials through Transfer Learning across Chemical Elements
Authors: Sebastien Röcken, Julija Zavadlav
Date: 2025-02-19 00:00:00
Tasks: Transfer Learning

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust generalization across chemical space and thermodynamic conditions. The generation of such datasets can be labor-intensive, highlighting the need for innovative methods to train MLPs in data-scarce scenarios. Here, we introduce transfer learning of potential energy surfaces between chemically similar elements. Specifically, we leverage the trained MLP for silicon to initialize and expedite the training of an MLP for germanium. Utilizing classical force field and ab initio datasets, we demonstrate that transfer learning surpasses traditional training from scratch in force prediction, leading to more stable simulations and improved temperature transferability. These advantages become even more pronounced as the training dataset size decreases. The out-of-target property analysis shows that transfer learning leads to beneficial but sometimes adversarial effects. Our findings demonstrate that transfer learning across chemical elements is a promising technique for developing accurate and numerically stable MLPs, particularly in a data-scarce regime.
Agentic Deep Graph Reasoning Yields Self-Organizing Knowledge Networks
Authors: Markus J. Buehler
Date: 2025-02-18 00:00:00
Tasks: graph construction, Large Language Model, scientific discovery

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.
Diverse Topology Optimization using Modulated Neural Fields
Authors: Andreas Radler, Eric Volkmann, Johannes Brandstetter, Arturs Berzins
Date: 2025-02-17 00:00:00
Tasks: Diversity

Topology optimization (TO) is a family of computational methods that derive near-optimal geometries from formal problem descriptions. Despite their success, established TO methods are limited to generating single solutions, restricting the exploration of alternative designs. To address this limitation, we introduce Topology Optimization using Modulated Neural Fields (TOM) - a data-free method that trains a neural network to generate structurally compliant shapes and explores diverse solutions through an explicit diversity constraint. The network is trained with a solver-in-the-loop, optimizing the material distribution in each iteration. The trained model produces diverse shapes that closely adhere to the design requirements. We validate TOM on 2D and 3D TO problems. Our results show that TOM generates more diverse solutions than any previous method, all while maintaining near-optimality and without relying on a dataset. These findings open new avenues for engineering and design, offering enhanced flexibility and innovation in structural optimization.
Emergence of ecological structure and species rarity from fluctuating metabolic strategies
Authors: Davide Zanchetta, Deepak Gupta, Sofia Moschin, Samir Suweis, Amos Maritan, Sandro Azaele
Date: 2025-02-19 00:00:00

Ecosystems often demonstrate the coexistence of numerous species competing for limited resources, with pronounced rarity and abundance patterns. A potential driver of such coexistence is environmental fluctuations that favor different species over time. However, how to include and treat such temporal variability in existing consumer-resource models is still an open problem. In this study, we examine the role of correlated temporal fluctuations in metabolic strategies within a stochastic consumer-resource framework, reflecting change of species behavior in response to the environment. In some conditions, we are able to solve analytically the species abundance distributions, through path integral formalism. Our results reveal that stochastic dynamic metabolic strategies induce community structures that align more closely with empirical ecological observations and contribute to the violation of the Competitive Exclusion Principle (CEP). The degree of CEP violation is maximized under intermediate competition strength, leading to an intermediate competition hypothesis. Furthermore, when non-neutral effects are present, maximal biodiversity is achieved for intermediate values of the amplitude of fluctuations. This work not only challenges traditional ecological paradigms, but also establishes a robust theoretical framework for exploring how temporal dynamics and stochasticity drive biodiversity and community.
Antimatter Annihilation Vertex Reconstruction with Deep Learning for ALPHA-g Radial Time Projection Chamber
Authors: Ashley Ferreira, Mahip Singh, Yukiya Saito, Andrea Capra, Ina Carli, Daniel Duque Quiceno, Wojciech T. Fedorko, Makoto C. Fujiwara, Muyan Li, Lars Martin, Gareth Smith, Anqui Xu
Date: 2025-02-13 00:00:00

The ALPHA-g experiment at CERN aims to precisely measure the terrestrial gravitational acceleration of antihydrogen atoms. A radial Time Projection Chamber (rTPC), that surrounds the ALPHA-g magnetic trap, is employed to determine the annihilation location, called the vertex. The standard approach requires identifying the trajectories of the ionizing particles in the rTPC from the location of their interaction in the gas (spacepoints), and inferring the vertex positions by finding the point where those trajectories (helices) pass closest to one another. In this work, we present a novel approach to vertex reconstruction using an ensemble of models based on the PointNet deep learning architecture. The newly developed model, PointNet Ensemble for Annihilation Reconstruction (PEAR), directly learns the relation between the location of the vertices and the rTPC spacepoints, thus eliminating the need to identify and fit the particle tracks. PEAR shows strong performance in reconstructing vertical vertex positions from simulated data, that is superior to the standard approach for all metrics considered. Furthermore, the deep learning approach can reconstruct the vertical vertex position when the standard approach fails.
Multi-channel Replay Speech Detection using an Adaptive Learnable Beamformer
Authors: Michael Neri, Tuomas Virtanen
Date: 2025-02-19 00:00:00

Replay attacks belong to the class of severe threats against voice-controlled systems, exploiting the easy accessibility of speech signals by recorded and replayed speech to grant unauthorized access to sensitive data. In this work, we propose a multi-channel neural network architecture called M-ALRAD for the detection of replay attacks based on spatial audio features. This approach integrates a learnable adaptive beamformer with a convolutional recurrent neural network, allowing for joint optimization of spatial filtering and classification. Experiments have been carried out on the ReMASC dataset, which is a state-of-the-art multi-channel replay speech detection dataset encompassing four microphones with diverse array configurations and four environments. Results on the ReMASC dataset show the superiority of the approach compared to the state-of-the-art and yield substantial improvements for challenging acoustic environments. In addition, we demonstrate that our approach is able to better generalize to unseen environments with respect to prior studies.
A Study on Monthly Marine Heatwave Forecasts in New Zealand: An Investigation of Imbalanced Regression Loss Functions with Neural Network Models
Authors: Ding Ning, Varvara Vetrova, Sébastien Delaux, Rachael Tappenden, Karin R. Bryan, Yun Sing Koh
Date: 2025-02-19 00:00:00
Tasks: regression

Marine heatwaves (MHWs) are extreme ocean-temperature events with significant impacts on marine ecosystems and related industries. Accurate forecasts (one to six months ahead) of MHWs would aid in mitigating these impacts. However, forecasting MHWs presents a challenging imbalanced regression task due to the rarity of extreme temperature anomalies in comparison to more frequent moderate conditions. In this study, we examine monthly MHW forecasts for 12 locations around New Zealand. We use a fully-connected neural network and compare standard and specialized regression loss functions, including the mean squared error (MSE), the mean absolute error (MAE), the Huber, the weighted MSE, the focal-R, the balanced MSE, and a proposed scaling-weighted MSE. Results show that (i) short lead times (one month) are considerably more predictable than three- and six-month leads, (ii) models trained with the standard MSE or MAE losses excel at forecasting average conditions but struggle to capture extremes, and (iii) specialized loss functions such as the balanced MSE and our scaling-weighted MSE substantially improve forecasting of MHW and suspected MHW events. These findings underscore the importance of tailored loss functions for imbalanced regression, particularly in forecasting rare but impactful events such as MHWs.
Increasing NWP Thunderstorm Predictability Using Ensemble Data and Machine Learning
Authors: Kianusch Vahid Yousefnia, Tobias Bölle, Christoph Metzl
Date: 2025-02-18 00:00:00
Tasks: Binary Classification

While numerical weather prediction (NWP) models are essential for forecasting thunderstorms hours in advance, NWP uncertainty, which increases with lead time, limits the predictability of thunderstorm occurrence. This study investigates how ensemble NWP data and machine learning (ML) can enhance the skill of thunderstorm forecasts. Using our recently introduced neural network model, SALAMA 1D, which identifies thunderstorm occurrence in operational forecasts of the convection-permitting ICON-D2-EPS model for Central Europe, we demonstrate that ensemble-averaging significantly improves forecast skill. Notably, an 11-hour ensemble forecast matches the skill level of a 5-hour deterministic forecast. To explain this improvement, we derive an analytic expression linking skill differences to correlations between ensemble members, which aligns with observed performance gains. This expression generalizes to any binary classification model that processes ensemble members individually. Additionally, we show that ML models like SALAMA 1D can identify patterns of thunderstorm occurrence which remain predictable for longer lead times compared to raw NWP output. Our findings quantitatively explain the benefits of ensemble-averaging and encourage the development of ML methods for thunderstorm forecasting and beyond.
Ensemble Kalman filter in latent space using a variational autoencoder pair
Authors: Ivo Pasmans, Yumeng Chen, Tobias Sebastian Finn, Marc Bocquet, Alberto Carrassi
Date: 2025-02-18 00:00:00

Popular (ensemble) Kalman filter data assimilation (DA) approaches assume that the errors in both the a priori estimate of the state and those in the observations are Gaussian. For constrained variables, e.g. sea ice concentration or stress, such an assumption does not hold. The variational autoencoder (VAE) is a machine learning (ML) technique that allows to map an arbitrary distribution to/from a latent space in which the distribution is supposedly closer to a Gaussian. We propose a novel hybrid DA-ML approach in which VAEs are incorporated in the DA procedure. Specifically, we introduce a variant of the popular ensemble transform Kalman filter (ETKF) in which the analysis is applied in the latent space of a single VAE or a pair of VAEs. In twin experiments with a simple circular model, whereby the circle represents an underlying submanifold to be respected, we find that the use of a VAE ensures that a posteri ensemble members lie close to the manifold containing the truth. Furthermore, online updating of the VAE is necessary and achievable when this manifold varies in time, i.e. when it is non-stationary. We demonstrate that introducing an additional second latent space for the observational innovations improves robustness against detrimental effects of non-Gaussianity and bias in the observational errors but it slightly lessens the performance if observational errors are strictly Gaussian.
CondensNet: Enabling stable long-term climate simulations via hybrid deep learning models with adaptive physical constraints
Authors: Xin Wang, Juntao Yang, Jeff Adie, Simon See, Kalli Furtado, Chen Chen, Troy Arcomano, Romit Maulik, Gianmarco Mengaldo
Date: 2025-02-18 00:00:00
Tasks: Computational Efficiency

Accurate and efficient climate simulations are crucial for understanding Earth's evolving climate. However, current general circulation models (GCMs) face challenges in capturing unresolved physical processes, such as cloud and convection. A common solution is to adopt cloud resolving models, that provide more accurate results than the standard subgrid parametrisation schemes typically used in GCMs. However, cloud resolving models, also referred to as super paramtetrizations, remain computationally prohibitive. Hybrid modeling, which integrates deep learning with equation-based GCMs, offers a promising alternative but often struggles with long-term stability and accuracy issues. In this work, we find that water vapor oversaturation during condensation is a key factor compromising the stability of hybrid models. To address this, we introduce CondensNet, a novel neural network architecture that embeds a self-adaptive physical constraint to correct unphysical condensation processes. CondensNet effectively mitigates water vapor oversaturation, enhancing simulation stability while maintaining accuracy and improving computational efficiency compared to super parameterization schemes. We integrate CondensNet into a GCM to form PCNN-GCM (Physics-Constrained Neural Network GCM), a hybrid deep learning framework designed for long-term stable climate simulations in real-world conditions, including ocean and land. PCNN-GCM represents a significant milestone in hybrid climate modeling, as it shows a novel way to incorporate physical constraints adaptively, paving the way for accurate, lightweight, and stable long-term climate simulations.
Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model
Authors: DongKi Kim, Wonbin Lee, Sung Ju Hwang
Date: 2025-02-19 00:00:00
Tasks: Drug Discovery, General Knowledge, Language Modeling, Language Modelling

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in task transfer, they often struggle to accurately analyze molecular features due to limited knowledge and reasoning capabilities. To address this issue, we present Mol-LLaMA, a large molecular language model that grasps the general knowledge centered on molecules and exhibits explainability and reasoning ability. To this end, we design key data types that encompass the fundamental molecular features, taking into account the essential abilities for molecular reasoning. Further, to improve molecular understanding, we propose a module that integrates complementary information from different molecular encoders, leveraging the distinct advantages of molecular representations. Our experimental results demonstrate that Mol-LLaMA is capable of comprehending the general features of molecules and providing informative responses, implying its potential as a general-purpose assistant for molecular analysis. Our project page is at https://mol-llama.github.io/.