15 papers
A Call to Lagrangian Action: Learning Population Mechanics from Temporal Snapshots
Vincent Guan, Lazar Atanackovic, Kirill Neklyudov
The population dynamics of molecules, cells, and organisms are governed by a number of unknown forces. In the last decade, population dynamics have predominantly been modeled with…
General Multimodal Protein Design Enables DNA-Encoding of Chemistry
Jarrid Rector-Brooks, Théophile Lambert, Marta Skreta +15
Evolution is an extraordinary engine for enzymatic diversity, yet the chemistry it has explored remains a narrow slice of what DNA can encode. Deep generative models can design new…
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…
Discrete Feynman-Kac Correctors
Mohsin Hasan, Viktor Ohanesian, Artem Gazizov +5
Discrete diffusion models have recently emerged as a promising alternative to the autoregressive approach for generating discrete sequences. Sample generation via gradual denoising…
Foundations of Diffusion Models in General State Spaces: A Self-Contained Introduction
Vincent Pauline, Tobias Höppe, Tobias Höppe +4
Although diffusion models now occupy a central place in generative modeling, introductory treatments commonly assume Euclidean data and seldom clarify their connection to discrete-…
Progressive Inference-Time Annealing of Diffusion Models for Sampling from Boltzmann Densities
Tara Akhound-Sadegh, Jungyoon Lee, Avishek Joey Bose +7
Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact scientific applications. A promising appro…