This paper replaces discrete network layers with continuous ordinary differential equations (ODEs), allowing for adaptive computation depth and constant memory cost during training via the adjoint sensitivity method. It introduces Continuous Normalizing Flows and latent ODEs for time-series.
This paper introduces DynamicFlow, a full-atom stochastic flow matching model that simultaneously generates ligand molecules and transforms protein pockets from apo to holo states. It also contributes a new dataset of MD-simulated apo-holo pairs derived from MISATO.
MOFFlow is the first deep generative model tailored for Metal-Organic Framework (MOF) structure prediction. It utilizes Riemannian flow matching on SE(3) to assemble rigid building blocks (metal nodes and organic linkers), achieving significantly higher accuracy and scalability than atom-based methods on large systems.
Sussman and Wisdom’s 1992 study used the Supercomputer Toolkit and symplectic mapping to integrate the entire Solar System for 100 million years, confirming chaotic behavior with an exponential divergence timescale of ~4 million years and demonstrating that long-term planetary motion is fundamentally unpredictable.
This paper bridges Molecular Dynamics and Transition State Theory by applying a dynamical corrections formalism to surface diffusion, identifying a low-temperature bounce-back mechanism causing non-Arrhenius behavior.
This seminal 1994 handbook chapter serves as a definitive user guide for the Embedded-Atom Method (EAM). It details the theoretical derivation from density-functional theory, synthesizes related methods like the Glue Model, and provides a complete tutorial on fitting potentials, illustrated with a specific implementation for the Ni-Al-B system.
This seminal 1993 review systematizes the Embedded-Atom Method (EAM) as a robust semi-empirical approach for metallic systems. It synthesizes theory, applications, and connections to related methods while addressing the limitations of pair potentials.
This seminal work resolves Levinthal’s paradox by replacing the single-pathway view with a statistical energy landscape approach. It introduces the concepts of the folding funnel, the glass transition in proteins, and the ‘stability gap’ as a design principle for foldable sequences.
Imbihl et al. establish the first detailed microscopic model for CO oxidation oscillations on Pt(100), identifying the adsorbate-induced hex to 1x1 phase transition as the driving force. The study combines linear stability analysis with numerical reaction-diffusion simulations.
A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.
This paper presents a 4-variable kinetic model coupling surface reaction dynamics with structural phase transitions to reproduce complex oscillatory behavior on Pt(110).
Proposes the Hyperbolic Algorithm for Euclidean field theory simulations. By adding a second-order fictitious time derivative to the Langevin equation, the method reduces systematic errors from O(ε) down to O(ε²).