Liquids exhibit collective behavior that depends sensitively on thermodynamic conditions, interfaces and confinement, yet predicting each new state commonly requires a separate atomistic simulation. Classical density functional theory offers a reusable variational description, but its central excess free-energy functional is generally unknown, and learned approximations have largely remained restricted to planar or lower-dimensional settings. Here we show that this functional can be learned directly from fully three-dimensional equilibrium density fields while preserving spatial symmetry and variational consistency, without free-energy or chemical-potential labels. A single learned functional transfers across temperatures, system sizes and statistical ensembles, and recovers structure factors, the equation of state, liquid--vapor coexistence and interfacial broadening, none of which are used as training targets. Applied to complex three-dimensional geometries, it predicts the non-monotonic force associated with formation and rupture of a solvent-depleted bridge between colloids and adsorption in an interconnected gyroid pore. These results demonstrate that equilibrium density data can be converted into a transferable thermodynamic generator connecting microscopic liquid structure to response, phase behavior and collective phenomena.
Spectral submanifold (SSM) reduction has emerged as a mathematically principled route to reliable nonlinear reduced-order models, capturing dynamics beyond the reach of linear techniques such as Dynamic Mode Decomposition (DMD). The computation of SSMs, however, remains computationally expensive, particularly for high-dimensional systems. In this work, we introduce equivariant spectral submanifold (eSSM) reduction, a novel extension of the SSM framework that explicitly incorporates symmetries of the full-order model into the reduction process. We establish the mathematical foundations of this approach by showing that SSMs are naturally equivariant submanifolds and that the associated charts and reduced dynamics inherit the appropriate induced group actions. Building on this framework, we develop a novel equivariant SSM reduction algorithm that exploits these symmetries to achieve substantially faster computations while also improving model robustness. We demonstrate the advantages of this approach on several benchmark problems including a test from the Common Task Framework for Science.
Gabriel Steele, Alzahra Altalib, Alessandro Perellics.CV cs.AI physics.med-ph
We present a Dual-Domain Equivariant Generative Adversarial Network (DDE-GAN) for multimodal CT-PET image synthesis. Traditional GAN-based approaches often operate solely in the spatial domain and ignore geometric consistency, resulting in limited structural fidelity. DDE-GAN addresses these challenges by jointly learning from both spatial and frequency (Fourier) domains, capturing complementary anatomical and spectral information. Furthermore, rotational equivariance embedded in the physics of the CT and PET measurements are integrated into the loss of both the generator and discriminator to ensure consistent responses under rotations, improving anatomical accuracy. A hierarchical dual-domain training strategy enforces intra- and inter-domain consistency through multi-stage loss functions. Evaluated on the HECKTOR 2022 CT-PET dataset, DDE-GAN achieves superior synthesis quality over baseline models for CT-PET image synthesis. The results demonstrate that combining dual-domain learning with geometric equivariance substantially enhances multimodal image synthesis accuracy and robustness, enabling practical applications in PET completion and data augmentation.
Compositional visual question answering (VQA) represents a challenging yet fundamental task that requires models to comprehend novel combinations of previously learned concepts. The current methods often overlook the disentanglement of underlying concepts and are restricted in terms of their ability to effectively capture the compositional variation mechanism. Moreover, the state-of-the-art techniques depend on additional clues for training, which is not feasible in real-world VQA scenarios. To address these issues, in this paper, we introduce a novel Disentanglement-based EquivAriant Learning (DEAL) framework for compositional VQA, which is guided exclusively by ground-truth answers. In DEAL, we employ causality-inspired interventions to disentangle concepts derived from visual and textual inputs within a re-encoding framework. Based on the principle of equivariance, we subsequently perform a compositional transformation on the inference input and impose the equivariant constraint on the output to augment the compositional reasoning capacity of the model. Comprehensive experiments conducted on the benchmark CLEVR-CoGenT and GQA-SGL datasets validate the superiority of our proposed DEAL approach over the existing state-of-the-art methods for compositional VQA tasks in both visual and linguistic generalization settings.