Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result, they are fundamentally ill-suited for applications involving inherently discrete quantities such as particle counts or material units, that are constrained by strict conservation laws like mass conservation, limiting their applicability in scientific workflows. To address this limitation, we propose Discrete Spatial Diffusion (DSD), a framework based on a continuous-time, discrete-state jump stochastic process that operates directly in discrete spatial domains while strictly preserving particle counts in both forward and reverse diffusion processes. By using spatial diffusion to achieve particle conservation, we introduce stochasticity naturally through a discrete formulation. We demonstrate the expressive flexibility of DSD by performing image synthesis, class conditioning, and image inpainting across standard image benchmarks, while exactly conditioning total image intensity. We validate DSD on two challenging scientific applications: porous rock microstructures and lithium-ion battery electrodes, demonstrating its ability to generate structurally realistic samples under strict mass conservation constraints, with quantitative evaluation using state-of-the-art metrics for transport and electrochemical performance.

Each year the AAAI recognizes a group of individuals who have made significant, sustained contributions to the field of artificial intelligence by appointing them as Fellows. Over the course of the next few months, we'll be talking to some of the 2026 AAAI Fellows. In this interview, we met with Tanya Berger-Wolf, who was elected as a Fellow . We found out about her latest research developing a foundation model for biology, the insights this model can provide, interesting collaborations over the years, and what the future has in store. Could you start with a quick introduction and tell us about the broad area that you're working in? My area of research is in AI for ecology, biodiversity, and conservation.

This African penguin baby will sadly not be named after a hot dog. Breakthroughs, discoveries, and DIY tips sent every weekday. Last December, staff at Adventure Aquarium in Camden, New Jersey, celebrated the arrival of two newly hatched African penguin chicks (). Their births marked a big moment in conservation efforts for the critically endangered species, but even more good news was apparently on the way. Less than a month after welcoming Duffy and Oscar to the flock, Adventure Aquarium has announced newcomer.

We present a novel method for guaranteeing linear momentum in learned physics simulations. Unlike existing methods, we enforce conservation of momentum with a hard constraint, which we realize via antisymmetrical continuous convolutional layers. We combine these strict constraints with a hierarchical network architecture, a carefully constructed resampling scheme, and a training approach for temporal coherence. In combination, the proposed method allows us to increase the physical accuracy of the learned simulator substantially. In addition, the induced physical bias leads to significantly better generalization performance and makes our method more reliable in unseen test cases. We evaluate our method on a range of different, challenging fluid scenarios. Among others, we demonstrate that our approach generalizes to new scenarios with up to one million particles. Our results show that the proposed algorithm can learn complex dynamics while outperforming existing approaches in generalization and training performance. An implementation of our approach is available at https://github.com/tum-pbs/DMCF.

Advances in artificial intelligence (AI) have made AI-driven scientific discovery a highly promising new paradigm [1]. Although AI has achieved remarkable results in tackling domain-specific challenges [2, 3], the ultimate aspiration from a paradigm-shifting perspective still lies in developing reliable AI systems capable of autonomous scientific discovery directly from a large collection of raw data without supervision [4, 5]. Current approaches to automated physics discovery focus on individual experiments, employing either neural network (NN)-based methods [6-25] or symbolic techniques [26-33]. By analyzing data from a single experiment, these methods can construct a specific model capable of predicting future data from the same experiment; if sufficiently simple, such a model may even be expressed in symbolic form [34-36]. Although these methods represent a crucial and successful stage towards automated scientific discovery, they have not yet reached a discovery capacity comparable to that of human physicists.

Machine learning-based closure models for LES have shown promise in capturing complex turbulence dynamics but often suffer from instabilities and physical inconsistencies. In this work, we develop a novel skew-symmetric neural architecture as closure model that enforces stability while preserving key physical conservation laws. Our approach leverages a discretization that ensures mass, momentum, and energy conservation, along with a face-averaging filter to maintain mass conservation in coarse-grained velocity fields. We compare our model against several conventional data-driven closures (including unconstrained convolutional neural networks), and the physics-based Smagorinsky model. Performance is evaluated on decaying turbulence and Kolmogorov flow for multiple coarse-graining factors. In these test cases we observe that unconstrained machine learning models suffer from numerical instabilities. In contrast, our skew-symmetric model remains stable across all tests, though at the cost of increased dissipation. Despite this trade-off, we demonstrate that our model still outperforms the Smagorinsky model in unseen scenarios. These findings highlight the potential of structure-preserving machine learning closures for reliable long-time LES.

Dimensionality reduction algorithms like principal component analysis (PCA) are workhorses of machine learning and neuroscience, but each has well-known limitations. Variants of PCA are simple and interpretable, but not flexible enough to capture nonlinear data manifold structure. More flexible approaches have other problems: autoencoders are generally difficult to interpret, and graph-embedding-based methods can produce pathological distortions in manifold geometry. Motivated by these shortcomings, we propose a variational framework that casts dimensionality reduction algorithms as solutions to an optimal manifold embedding problem. By construction, this framework permits nonlinear embeddings, allowing its solutions to be more flexible than PCA. Moreover, the variational nature of the framework has useful consequences for interpretability: each solution satisfies a set of partial differential equations, and can be shown to reflect symmetries of the embedding objective. We discuss these features in detail and show that solutions can be analytically characterized in some cases. Interestingly, one special case exactly recovers PCA.