arXiv subjects

Winfried Ripken

Publications and source records attributed to Winfried Ripken.

8 recordsLinked to original sources

arXiv2026

Implicit Machine Learning Force Fields Accelerate Molecular Dynamics Simulations

We introduce implicit machine learning force fields (I-MLFFs), which replace explicit stacks of neural network layers with self-consistent fixed-point equations. In molecular simulations, this formulation enables intermediate representations to be reused across successive timesteps, thereby warm-starting force evaluation. The resulting models effectively combine the computational footprint of a shallow, single-layer MLFF with the representational capacity and accuracy of a deep neural network. Our approach unlocks architecture-agnostic efficiency gains that are inaccessible when force prediction and trajectory integration are considered separately. We demonstrate this across three major classes of graph neural networks: invariant, equivariant Cartesian tensor, and SO(3)-equivariant spherical-tensor architectures. Each yields a two- to five-fold reduction in compute and memory footprint. Crucially, these gains are achieved while retaining full atomistic resolution and the original integration timestep, avoiding spatial or temporal coarse graining. Our contribution therefore advances the scaling frontier of quantum-mechanically faithful molecular simulation, enabling longer trajectories and larger atomistic systems within fixed GPU memory and compute budgets, and thereby opening access to new insights across biomolecular and material systems.

cs.LG↗

arXiv2026

Learning Hamiltonian Flow Maps: Mean Flow Consistency for Large-Timestep Molecular Dynamics

Simulating the long-time evolution of Hamiltonian systems is limited by the small timesteps required for stable numerical integration. To overcome this constraint, we introduce a framework to learn Hamiltonian Flow Maps by predicting the mean phase-space evolution over a chosen time span, enabling stable large-timestep updates far beyond the stability limits of classical integrators. To this end, we impose a Mean Flow consistency condition for time-averaged Hamiltonian dynamics. Unlike prior approaches, this allows training on independent phase-space samples without access to future states, avoiding expensive trajectory generation. Validated across diverse Hamiltonian systems, our method in particular improves upon molecular dynamics simulations using machine-learned force fields (MLFF). Our models maintain comparable training and inference cost, but support significantly larger integration timesteps while trained directly on widely-available trajectory-free MLFF datasets.

cs.LG↗

arXiv2025

Sampling 3D Molecular Conformers with Diffusion Transformers

Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces novel challenges, such as integrating discrete molecular graph information with continuous 3D geometry, handling Euclidean symmetries, and designing conditioning mechanisms that generalize across molecules of varying sizes and structures. We propose DiTMC, a framework that adapts DiTs to address these challenges through a modular architecture that separates the processing of 3D coordinates from conditioning on atomic connectivity. To this end, we introduce two complementary graph-based conditioning strategies that integrate seamlessly with the DiT architecture. These are combined with different attention mechanisms, including both standard non-equivariant and SO(3)-equivariant formulations, enabling flexible control over the trade-off between between accuracy and computational efficiency. Experiments on standard conformer generation benchmarks (GEOM-QM9, -DRUGS, -XL) demonstrate that DiTMC achieves state-of-the-art precision and physical validity. Our results highlight how architectural choices and symmetry priors affect sample quality and efficiency, suggesting promising directions for large-scale generative modeling of molecular structures. Code is available at https://github.com/ML4MolSim/dit_mc.

cs.LG↗

arXiv2025

Nonequilibrium Universality of Rydberg-Excitation Spreading on a Dynamic Network

Understanding the universal properties of non-equilibrium phase transitions of spreading processes is a challenging problem. This applies in particular to irregular and dynamically varying networks. We here investigate an experimentally accessible model system for such processes, namely the absorbing-state phase transition (ASPT) of Rydberg-excitation spreading, known as Rydberg facilitation, in a laser-driven gas of mobile atoms. It occurs on an irregular graph, set by the random atom positions in the gas and, depending on temperature, changes its character from static to dynamic. By studying the behavior of the order parameter in [Phys. Rev. Lett. 133, 173401 (2024)] we showed numerical evidence for a crossover from directed percolation (DP) universality through various phases of anomalous directed percolation (ADP) to mean-field (MF) behavior when the temperature of the gas is increased. As the behavior of the order parameter is not sufficient to uniquely determine the universality class, we here analyze the distribution of avalanches - characteristic of non-equilibrium critical behavior - to fully characterize the ASPT. Performing extended numerical calculations and experiments on a cold $^{87}$Rb atom gas we confirm our earlier numerical findings and our phenomenological model that maps the dynamic network to a static one with power-law tails of the distribution of excitation distances. Furthermore we discuss the influence of dissipation, present in the experiment and a necessary ingredient for the self-organization of the system to the critical point. In particular we study the potential modification of the universality class by losses as a function of dissipation strength.

physics.atom-ph↗

arXiv2025

Disentangling Total-Variance and Signal-to-Noise-Ratio Improves Diffusion Models

The long sampling time of diffusion models remains a significant bottleneck, which can be mitigated by reducing the number of diffusion time steps. However, the quality of samples with fewer steps is highly dependent on the noise schedule, i.e., the specific manner in which noise is introduced and the signal is reduced at each step. Although prior work has improved upon the original variance-preserving and variance-exploding schedules, these approaches $\textit{passively}$ adjust the total variance, without direct control over it. In this work, we propose a novel total-variance/signal-to-noise-ratio disentangled (TV/SNR) framework, where TV and SNR can be controlled independently. Our approach reveals that schedules where the TV explodes exponentially can often be improved by adopting a constant TV schedule while preserving the same SNR schedule. Furthermore, generalizing the SNR schedule of the optimal transport flow matching significantly improves the generation performance. Our findings hold across various reverse diffusion solvers and diverse applications, including molecular structure and image generation.

cs.LG↗

arXiv2024

Enhancing Multi-Objective Optimization through Machine Learning-Supported Multiphysics Simulation

This paper presents a methodological framework for training, self-optimising, and self-organising surrogate models to approximate and speed up multiobjective optimisation of technical systems based on multiphysics simulations. At the hand of two real-world datasets, we illustrate that surrogate models can be trained on relatively small amounts of data to approximate the underlying simulations accurately. Including explainable AI techniques allow for highlighting feature relevancy or dependencies and supporting the possible extension of the used datasets. One of the datasets was created for this paper and is made publicly available for the broader scientific community. Extensive experiments combine four machine learning and deep learning algorithms with an evolutionary optimisation algorithm. The performance of the combined training and optimisation pipeline is evaluated by verifying the generated Pareto-optimal results using the ground truth simulations. The results from our pipeline and a comprehensive evaluation strategy show the potential for efficiently acquiring solution candidates in multiobjective optimisation tasks by reducing the number of simulations and conserving a higher prediction accuracy, i.e., with a MAPE score under 5% for one of the presented use cases.

cs.LG↗

arXiv2023

Multiscale Neural Operators for Solving Time-Independent PDEs

Time-independent Partial Differential Equations (PDEs) on large meshes pose significant challenges for data-driven neural PDE solvers. We introduce a novel graph rewiring technique to tackle some of these challenges, such as aggregating information across scales and on irregular meshes. Our proposed approach bridges distant nodes, enhancing the global interaction capabilities of GNNs. Our experiments on three datasets reveal that GNN-based methods set new performance standards for time-independent PDEs on irregular meshes. Finally, we show that our graph rewiring strategy boosts the performance of baseline methods, achieving state-of-the-art results in one of the tasks.

cs.LG↗

arXiv2023

Curve Your Enthusiasm: Concurvity Regularization in Differentiable Generalized Additive Models

Generalized Additive Models (GAMs) have recently experienced a resurgence in popularity due to their interpretability, which arises from expressing the target value as a sum of non-linear transformations of the features. Despite the current enthusiasm for GAMs, their susceptibility to concurvity - i.e., (possibly non-linear) dependencies between the features - has hitherto been largely overlooked. Here, we demonstrate how concurvity can severly impair the interpretability of GAMs and propose a remedy: a conceptually simple, yet effective regularizer which penalizes pairwise correlations of the non-linearly transformed feature variables. This procedure is applicable to any differentiable additive model, such as Neural Additive Models or NeuralProphet, and enhances interpretability by eliminating ambiguities due to self-canceling feature contributions. We validate the effectiveness of our regularizer in experiments on synthetic as well as real-world datasets for time-series and tabular data. Our experiments show that concurvity in GAMs can be reduced without significantly compromising prediction quality, improving interpretability and reducing variance in the feature importances.

cs.LG↗