Diffusion

Visualization of probability density flow from initial distribution ρ₀ to target distribution ρ₁ over time through space

Building Normalizing Flows with Stochastic Interpolants

Proposes ‘InterFlow’, a method to learn continuous normalizing flows between arbitrary densities using stochastic interpolants. It avoids ODE backpropagation by minimizing a quadratic objective on the velocity field, enabling scalable ODE-based generation.

Generative Modeling

Visualization showing linear interpolation, learned ODE trajectories, and the reflow straightening process for rectified flow

Rectified Flow: Learning to Generate and Transfer Data

Introduces ‘Rectified Flow,’ a method to transport distributions via ODEs with straight paths. Uses a ‘reflow’ procedure to iteratively straighten trajectories, enabling high-quality 1-step generation without complex distillation pipelines.

Generative Modeling

Forward and Reverse SDE trajectories showing the diffusion process from data to noise and back

Score-Based Generative Modeling with SDEs

This paper unifies previous score-based methods (SMLD and DDPM) under a continuous-time SDE framework. It introduces Predictor-Corrector samplers for improved generation and Probability Flow ODEs for exact likelihood computation, setting new records on CIFAR-10.

Computational Chemistry

OCSAug: Diffusion-Based Augmentation for Hand-Drawn OCSR

OCSAug leverages Denoising Diffusion Probabilistic Models (DDPM) and the RePaint algorithm with custom masking to generate synthetic hand-drawn chemical structure images, significantly improving OCSR performance on benchmarks like DECIMER.

Computational Chemistry

Copper adatom trajectory on Cu(100) surface

Copper Adatom Diffusion on Cu(100): LAMMPS Simulation

Watch copper atoms move across a crystal surface in this molecular dynamics simulation. This video demonstrates surface diffusion mechanisms important for understanding catalysis and crystal growth processes.

Computational Chemistry

Schematic showing atom-surface interaction

Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation

Visualize platinum atom diffusion on crystal surfaces in this LAMMPS molecular dynamics simulation. Understand surface mobility mechanisms crucial for catalysis and materials design.

Scientific Computing

Energy conservation plot showing kinetic, potential, and total energy oscillations for a copper adatom diffusion simulation

Automated Adatom Diffusion Workflow

A complete input-to-analysis workflow for simulating adatom diffusion on FCC metal surfaces using LAMMPS and EAM potentials, providing comparative datasets for copper and platinum that demonstrate how atomic mass and bonding strength affect surface dynamics, with automated Python analysis generating publication-ready visualizations.