PharMolixFM proposes a unified framework for all-atom foundation models using three multi-modal generative approaches (diffusion, flow matching, BFN) and demonstrates competitive docking accuracy with fast inference.
This paper introduces consistency models, a new family of generative models that map any point on a Probability Flow ODE trajectory to its origin. They support fast one-step generation by design, while allowing multi-step sampling for improved quality and zero-shot editing tasks like inpainting and colorization.
This paper introduces Discrete Denoising Diffusion Probabilistic Models (D3PMs), which generalize diffusion to discrete state-spaces using structured Markov transition matrices. D3PMs include uniform, absorbing-state, and discretized Gaussian corruption processes, drawing a connection between diffusion and masked language models.
This paper introduces Latent Diffusion Models (LDMs), which apply denoising diffusion in the latent space of pretrained autoencoders. By separating perceptual compression from generative learning and adding cross-attention conditioning, LDMs achieve FID 1.50 on Places inpainting and FID 3.60 on ImageNet class-conditional synthesis, with competitive text-to-image generation, at a fraction of the compute cost of pixel-space diffusion.
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. On CIFAR-10, NLL matches ScoreSDE (2.99 bits per dim) with simulation-free training, though FID (10.27) trails dedicated image models (ScoreSDE: 2.92); the primary strength is tractable likelihood with efficient training cost.
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 with optional lightweight distillation.
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 near-exact likelihood computation, setting new records on CIFAR-10.
OCSAug uses Denoising Diffusion Probabilistic Models (DDPM) and the RePaint algorithm with custom masking to generate synthetic hand-drawn chemical structure images, improving OCSR performance by 1.918-3.820x on the DECIMER benchmark.
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.
Visualize platinum atom diffusion on crystal surfaces in this LAMMPS molecular dynamics simulation. Understand surface mobility mechanisms crucial for catalysis and materials design.
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.