arXiv:2603. 11249v4 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering.
arXiv:2606. 01179v1 Announce Type: cross Abstract: Entropy production governs irreversibility and uncertainty in both physical and information-theoretic systems.
arXiv:2608. 12624v1 Announce Type: new Abstract: Structure-preserving machine learning embeds physical structure directly into model architectures, yet uncertainty quantification (UQ) for such hard-constrained models remains limited because standard UQ methods may violate the encoded admissibility conditions, require architectural modifications, or impose substantial computational costs.
arXiv:2607. 10887v1 Announce Type: cross Abstract: Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT).
arXiv:2607. 03513v1 Announce Type: cross Abstract: We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD).
Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT). However, inference time of MLPs is orders of magnitude slower than that of classical force fields, hindering real-world applications for biomolecular systems that require timescales of microseconds and beyond.
arXiv:2606. 30064v1 Announce Type: new Abstract: We introduce a data-driven probabilistic framework for learning systems based on Gibbs measures on hierarchical structures.
arXiv:2607. 27077v1 Announce Type: new Abstract: Energy-Based Models (EBMs) provide an interpretable framework for generative modeling of scientific data, but poor Markov Chain Monte Carlo mixing often limits their reliability.
arXiv:2608. 13506v1 Announce Type: cross Abstract: Liquids exhibit collective behavior that depends sensitively on thermodynamic conditions, interfaces and confinement, yet predicting each new state commonly requires a separate atomistic simulation.
arXiv:2604. 02121v2 Announce Type: replace-cross Abstract: Stochastic kinetic models are ubiquitous in physics, yet inferring their parameters from experimental data remains challenging.
arXiv:2606. 26128v1 Announce Type: new Abstract: The spatiotemporal evolution of many physical, chemical, and biological systems is described by nonlinear partial differential equations (PDEs).
Energy-Based Models (EBMs) provide an interpretable framework for generative modeling of scientific data, but poor Markov Chain Monte Carlo mixing often limits their reliability. We introduce a training algorithm based on Parallel Trajectory Tempering (PTT), which exploits the continuity of the optimization path to maintain equilibrium sampling throughout learning.
arXiv:2607. 09582v1 Announce Type: cross Abstract: We present a physics-constrained machine learning framework for accelerating the direct numerical simulation (DNS) of turbulent reacting flows.