Neural thermodynamic integration: Free energies from energy-based diffusion models
Bálint Máté, Fran 𝐜 \mathbf{c} ois Fleuret, and Tristan Bereau · 2024
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Learned reference-based diffusion sampling for multi-modal distributions
Original
Maxence Noble, Louis Grenioux, Marylou Gabrié, and Alain Oliviero Durmus · 2024
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Ogbench: Benchmarking offline goal-conditioned rl
Original
Seohong Park, Kevin Frans, Benjamin Eysenbach, and Sergey Levine · 2024
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Particle denoising diffusion sampler
Original
Angus Phillips, Hai-Dang Dau, Michael John Hutchinson, Valentin De Bortoli, George Deligiannidis, and Arnaud Doucet · 2024
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Diffusion density estimators
Original
Akhil Premkumar · 2024
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Learning diffusion priors from observations by expectation maximization
Fran 𝐜 \mathbf{c} ois Rozet, Gérôme Andry, Fran 𝐜 \mathbf{c} ois Lanusse, and Gilles Louppe · 2024
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Structure-based drug design with equivariant diffusion models
Arne Schneuing, Charles Harris, Yuanqi Du, Kieran Didi, Arian Jamasb, Ilia Igashov, Weitao Du, Carla Gomes, Tom L Blundell, Pietro Lio, et al · 2024
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Simplified and generalized masked diffusion for discrete data
Jiaxin Shi, Kehang Han, Zhe Wang, Arnaud Doucet, and Michalis Titsias · 2024
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The superposition of diffusion models using the it \ \backslash ˆ o density estimator
Original
Marta Skreta, Lazar Atanackovic, Avishek Joey Bose, Alexander Tong, and Kirill Neklyudov · 2024
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Improving and generalizing flow-based generative models with minibatch optimal transport
Alexander Tong, Kilian Fatras, Nikolay Malkin, Guillaume Huguet, Yanlei Zhang, Jarrid Rector-Brooks, Guy Wolf, and Yoshua Bengio · 2024
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Reprogramming pretrained target-specific diffusion models for dual-target drug design
Xiangxin Zhou, Jiaqi Guan, Yijia Zhang, Xingang Peng, Liang Wang, and Jianzhu Ma · 2024
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From discrete-time policies to continuous-time diffusion samplers: Asymptotic equivalences and faster training
Original
Julius Berner, Lorenz Richter, Marcin Sendera, Jarrid Rector-Brooks, and Nikolay Malkin · 2025
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Halton scheduler for masked generative image transformer
Original
Victor Besnier, Mickael Chen, David Hurych, Eduardo Valle, and Matthieu Cord · 2025
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Solving inverse problems via diffusion-based priors: An approximation-free ensemble sampling approach
Original
Haoxuan Chen, Yinuo Ren, Martin Renqiang Min, Lexing Ying, and Zachary Izzo · 2025
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choderalab/openmmtools: 0.24.1, January 2025
John Chodera, Andrea Rizzi, Levi Naden, Kyle Beauchamp, Patrick Grinaway, Mike Henry, Iván Pulido, Josh Fass, Alex Wade, Gregory A. Ross, Andreas Kraemer, Hannah Bruce Macdonald, jaimergp, Bas Rustenburg, David W.H. Swenson, Ivy Zhang, Dominic Rufa, Andy Simmonett, Mark J. Williamson, hb0402, Jake Fennick, Sander Roet, Benjamin Ries, Ian Kenney, Irfan Alibay, Richard Gowers, and SimonBoothroyd · 2025
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Diffusion models and gaussian flow matching: Two sides of the same coin
Ruiqi Gao, Emiel Hoogeboom, Jonathan Heek, Valentin De Bortoli, Kevin Patrick Murphy, and Tim Salimans · 2025
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Learning normalized image densities via dual score matching
Original
Florentin Guth, Zahra Kadkhodaie, and Eero P Simoncelli · 2025
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Leaps: A discrete neural sampler via locally equivariant networks
Original
Peter Holderrieth, Michael S Albergo, and Tommi Jaakkola · 2025
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Diffusion models as constrained samplers for optimization with unknown constraints
Lingkai Kong, Yuanqi Du, Wenhao Mu, Kirill Neklyudov, Valentin De Bortoli, Dongxia Wu, Haorui Wang, Aaron M Ferber, Yian Ma, Carla P Gomes, et al · 2025
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Debiasing guidance for discrete diffusion with sequential monte carlo
Original
Cheuk Kit Lee, Paul Jeha, Jes Frellsen, Pietro Lio, Michael Samuel Albergo, and Francisco Vargas · 2025
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Generative trajectory stitching through diffusion composition
Original
Yunhao Luo, Utkarsh A Mishra, Yilun Du, and Danfei Xu · 2025
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Solvation free energies from neural thermodynamic integration
Bálint Máté, Fran 𝐜 \mathbf{c} ois Fleuret, and Tristan Bereau · 2025
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Consistent sampling and simulation: Molecular dynamics with energy-based diffusion models
Original
Michael Plainer, Hao Wu, Leon Klein, Stephan Günnemann, and Frank Noé · 2025
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Fast solvers for discrete diffusion models: Theory and applications of high-order algorithms
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Yinuo Ren, Haoxuan Chen, Yuchen Zhu, Wei Guo, Yongxin Chen, Grant M Rotskoff, Molei Tao, and Lexing Ying · 2025
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A general framework for inference-time scaling and steering of diffusion models
Original
Raghav Singhal, Zachary Horvitz, Ryan Teehan, Mengye Ren, Zhou Yu, Kathleen McKeown, and Rajesh Ranganath · 2025
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Feynman-kac correctors in diffusion: Annealing, guidance, and product of experts
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Marta Skreta, Tara Akhound-Sadegh, Viktor Ohanesian, Roberto Bondesan, Alán Aspuru-Guzik, Arnaud Doucet, Rob Brekelmans, Alexander Tong, and Kirill Neklyudov · 2025
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Scalable equilibrium sampling with sequential boltzmann generators
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Charlie B Tan, Avishek Joey Bose, Chen Lin, Leon Klein, Michael M Bronstein, and Alexander Tong · 2025
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Composition and control with distilled energy diffusion models and sequential monte carlo
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James Thornton, Louis Béthune, Ruixiang Zhang, Arwen Bradley, Preetum Nakkiran, and Shuangfei Zhai · 2025
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Inference-time alignment in diffusion models with reward-guided generation: Tutorial and review
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Masatoshi Uehara, Yulai Zhao, Chenyu Wang, Xiner Li, Aviv Regev, Sergey Levine, and Tommaso Biancalani · 2025
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Density ratio estimation with conditional probability paths
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Hanlin Yu, Arto Klami, Aapo Hyvärinen, Anna Korba, and Omar Chehab · 2025
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A generative model for inorganic materials design
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, et al · 2025
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Accelerated parallel tempering via neural transports
Original
Leo Zhang, Peter Potaptchik, Jiajun He, Yuanqi Du, Arnaud Doucet, Francisco Vargas, Hai-Dang Dau, and Saifuddin Syed · 2025
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