34 citations · 66 across the 13 of their papers we have counts for
16 papers
Normalizing Flow Maps
Francesco M. Ruscio, Timothy James Hitge, Fred Zhangzhi Peng +6
Scalable approaches to learning neural dynamical systems have placed diffusion, flow matching, and few-step generators in flow maps at the forefront of generative modeling. Such st…
LLM-to-Flow Distillation: Teaching Natural Language Goals to Scientific Generators
Riccardo De Santi, Federico Di Gennaro, Angelo Gnazzo +6
Generative discovery in science requires coupling high-level scientific reasoning with the ability to generate samples respecting the structure of a design space. Yet these capabil…
Global Transport Couplings for Classifier-Free Guided Flows
Katarina Petrović, Zander W. Blasingame, Danyal Rehman +5
Optimal-transport couplings have been shown to reduce training variance in unconditional flow models, but their role in conditional generation remains unclear. A natural approach c…
Why Are DMD Students Lazy? Understanding the Copying Behavior in Few-Step Distillation
Shucheng Li, Iolo Jones, Alexander Tong +1
Distribution Matching Distillation (DMD) compresses pretrained diffusion models into efficient few-step generators by aligning their noised distributions across all scales. In prin…
Entropy Across the Bridge: Conditional-Marginal Discretization for Flow and Schrödinger Samplers
Bruno Trentini, Dejan Stancevic, Michael M. Bronstein +2
For a fixed flow-based generative model under a small inference budget, sample quality can depend strongly on where the sampler spends its few function evaluations. Flow matching a…
OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
Emily Jin, Andrei Cristian Nica, Mikhail Galkin +8
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called cr…
Generalised Flow Maps for Few-Step Generative Modelling on Riemannian Manifolds
Oscar Davis, Michael S. Albergo, Nicholas M. Boffi +2
Geometric data and purpose-built generative models on them have become ubiquitous in high-impact deep learning application domains, ranging from protein backbone generation and com…
Planner Aware Path Learning in Diffusion Language Models Training
Fred Zhangzhi Peng, Zachary Bezemek, Jarrid Rector-Brooks +5
Diffusion language models have emerged as a powerful alternative to autoregressive models, enabling fast inference through more flexible and parallel generation paths. This flexibi…
Amortized Sampling with Transferable Normalizing Flows
Charlie B. Tan, Majdi Hassan, Leon Klein +5
Efficient equilibrium sampling of molecular conformations remains a core challenge in computational chemistry and statistical inference. Classical approaches such as molecular dyna…
Efficient Regression-Based Training of Normalizing Flows for Boltzmann Generators
Danyal Rehman, Oscar Davis, Jiarui Lu +5
Simulation-free training frameworks have been at the forefront of the generative modelling revolution in continuous spaces, leading to large-scale diffusion and flow matching model…
Scalable Equilibrium Sampling with Sequential Boltzmann Generators
Charlie B. Tan, Avishek Joey Bose, Chen Lin +3
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normaliz…
Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction
Jarrid Rector-Brooks, Mohsin Hasan, Zhangzhi Peng +9
Generative modeling of discrete data underlies important applications spanning text-based agents like ChatGPT to the design of the very building blocks of life in protein sequences…
Generative Active Learning for the Search of Small-molecule Protein Binders
Maksym Korablyov, Cheng-Hao Liu, Moksh Jain +31
Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a si…
Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation
Guillaume Huguet, James Vuckovic, Kilian Fatras +9
Proteins are essential for almost all biological processes and derive their diverse functions from complex 3D structures, which are in turn determined by their amino acid sequences…
A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
Alexandre Duval, Simon V. Mathis, Chaitanya K. Joshi +7
Recent advances in computational modelling of atomic systems, spanning molecules, proteins, and materials, represent them as geometric graphs with atoms embedded as nodes in 3D Euc…
SE(3)-Stochastic Flow Matching for Protein Backbone Generation
Avishek Joey Bose, Tara Akhound-Sadegh, Guillaume Huguet +7
The computational design of novel protein structures has the potential to impact numerous scientific disciplines greatly. Toward this goal, we introduce FoldFlow, a series of novel…