arXiv:2606. 17668v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulation is computationally demanding, particularly for large-scale systems requiring long-term analysis.
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arXiv:2607. 15309v1 Announce Type: cross Abstract: Proteins function through coordinated motion across multiple spatial and temporal scales, underpinning processes such as ligand binding, allostery, and catalysis.
arXiv:2609.36504v1 Announce Type: new Abstract: Accurate prediction of three-dimensional (3D) microstructure evolution remains computationally demanding because high-fidelity phase-field simulations...
arXiv:2510. 27497v2 Announce Type: replace-cross Abstract: Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored.
arXiv:2606. 14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings.
arXiv:2606. 31332v1 Announce Type: new Abstract: Protein automodeling from cryo-EM density maps faces unique challenges in enforcing physicochemical validity and managing conformational heterogeneity.
arXiv:2609.37392v1 Announce Type: new Abstract: Modeling the temporal evolution of macroscopic properties of complex systems is an important scientific task. To predict this evolution without full mi...