6 papers
Symmetry-Aware Generative Modeling through Learned Canonicalization
Kusha Sareen, Daniel Levy, Arnab Kumar Mondal +3
Generative modeling of symmetric densities has a range of applications in AI for science, from drug discovery to physics simulations. The existing generative modeling paradigm for…
FALCON: Few-step Accurate Likelihoods for Continuous Flows
Danyal Rehman, Tara Akhound-Sadegh, Artem Gazizov +2
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a genera…
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…
Sampling from Energy-based Policies using Diffusion
Vineet Jain, Tara Akhound-Sadegh, Siamak Ravanbakhsh
Energy-based policies offer a flexible framework for modeling complex, multimodal behaviors in reinforcement learning (RL). In maximum entropy RL, the optimal policy is a Boltzmann…
Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts
Marta Skreta, Tara Akhound-Sadegh, Viktor Ohanesian +6
While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner…
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…