Neural Ordinary Differential Equations
Introduces ODE-Nets, a continuous-depth neural network model parameterized by ODEs, enabling constant memory …
Simulation
DynamicFlow: Integrating Protein Dynamics into Drug Design
Flow matching model that co-generates ligands and flexible protein pockets, addressing rigid-receptor limitations in …
MOFFlow: Flow Matching for MOF Structure Prediction
A Riemannian flow matching framework for generating Metal-Organic Framework structures by treating building blocks as …
Chaotic Evolution of the Solar System (1992)
Landmark numerical study revealing chaotic dynamics and unpredictability in planetary orbits using symplectic …
Dynamical Corrections to TST for Surface Diffusion
Application of dynamical corrections formalism to TST for LJ surface diffusion, revealing bounce-back recrossings at low …
EAM User Guide: Voter's Handbook Chapter
Comprehensive user guide for the Embedded-Atom Method (EAM), covering theory, potential fitting, and applications to …
Embedded-Atom Method: Theory and Applications Review
Comprehensive 1993 review of the Embedded-Atom Method (EAM), covering theory, parameterization, and applications to …
Funnels, Pathways, and Energy Landscapes
Foundational paper establishing the energy landscape theory, folding funnels, and the principle of minimal frustration.
Kinetic Oscillations on Pt(100): Theory
Theoretical model using coupled differential equations to explain CO oxidation oscillations via surface phase …
MD Study of Self-Diffusion on Metal Surfaces
Molecular dynamics simulation of Iridium surface diffusion confirming atomic exchange mechanisms using EAM and many-body …
Oscillatory CO Oxidation on Pt(110)
A seminal kinetic model using coupled ODEs to explain temporal self-organization and mixed-mode oscillations on platinum …
Oxidation/Reduction Oscillations on Pt/SiO2
In situ XRD validation of the oxide model driving kinetic rate oscillations in high-pressure CO oxidation on supported …