Conditional Diffusion Sampling

Francisco M Castro-Macı́as, Pablo Morales-Alvarez, Saifuddin Syed, Daniel Hernández-Lobato, Rafael Molina, José Miguel Hernández-Lobato
Proceedings of the 43rd International Conference on Machine Learning, PMLR 306:12046-12078, 2026.

Abstract

Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.

Cite this Paper


BibTeX
@InProceedings{pmlr-v306-castro-maci-as26a, title = {Conditional Diffusion Sampling}, author = {Castro-Mac\'{\i}as, Francisco M and Morales-Alvarez, Pablo and Syed, Saifuddin and Hern\'{a}ndez-Lobato, Daniel and Molina, Rafael and Hern\'{a}ndez-Lobato, Jos\'{e} Miguel}, booktitle = {Proceedings of the 43rd International Conference on Machine Learning}, pages = {12046--12078}, year = {2026}, editor = {Zhang, Tong and Dudik, Miroslav and Jaggi, Martin and Agarwal, Alekh and Li, Sharon and Schuurmans, Dale and Zhu, Jerry and Berkenkamp, Felix and Dong, Hanze and Bietti, Alberto}, volume = {306}, series = {Proceedings of Machine Learning Research}, month = {06--11 Jul}, publisher = {PMLR}, pdf = {https://raw.githubusercontent.com/mlresearch/v306/main/assets/castro-maci-as26a/castro-maci-as26a.pdf}, url = {https://proceedings.mlr.press/v306/castro-maci-as26a.html}, abstract = {Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.} }
Endnote
%0 Conference Paper %T Conditional Diffusion Sampling %A Francisco M Castro-Macı́as %A Pablo Morales-Alvarez %A Saifuddin Syed %A Daniel Hernández-Lobato %A Rafael Molina %A José Miguel Hernández-Lobato %B Proceedings of the 43rd International Conference on Machine Learning %C Proceedings of Machine Learning Research %D 2026 %E Tong Zhang %E Miroslav Dudik %E Martin Jaggi %E Alekh Agarwal %E Sharon Li %E Dale Schuurmans %E Jerry Zhu %E Felix Berkenkamp %E Hanze Dong %E Alberto Bietti %F pmlr-v306-castro-maci-as26a %I PMLR %P 12046--12078 %U https://proceedings.mlr.press/v306/castro-maci-as26a.html %V 306 %X Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.
APA
Castro-Macı́as, F.M., Morales-Alvarez, P., Syed, S., Hernández-Lobato, D., Molina, R. & Hernández-Lobato, J.M.. (2026). Conditional Diffusion Sampling. Proceedings of the 43rd International Conference on Machine Learning, in Proceedings of Machine Learning Research 306:12046-12078 Available from https://proceedings.mlr.press/v306/castro-maci-as26a.html.

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