Publications

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Conference Papers


Discriminator Guidance for Autoregressive Diffusion Models

Published in The 28th International Conference on Artificial Intelligence and Statistics (AISTATS), 2024

Three versions of discriminator guidance for autoregressive (diffusion) models

Recommended citation: Ekström Kelvinius, F. & Lindsten, F.. (2024). Discriminator Guidance for Autoregressive Diffusion Models. Proceedings of The 27th International Conference on Artificial Intelligence and Statistics, in Proceedings of Machine Learning Research 238:3403-3411 Available from https://proceedings.mlr.press/v238/ekstrom-kelvinius24a.html.
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Accelerating Molecular Graph Neural Networks via Knowledge Distillation

Published in Thirty-Seventh Annual Conference on Neural Information Processing Systems (NeurIPS 2023), 2023

Using knowledge distillation for improving performance of molecular graph neural networks

Recommended citation: Ekström Kelvinius, F., Georgiev, D., Toshev, A., & Gasteiger, J. (2024). Accelerating molecular graph neural networks via knowledge distillation. Advances in Neural Information Processing Systems, 36.
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Journal Articles


Workshop Papers


Autoregressive Diffusion Models with non-Uniform Generation Order

Published in ICML 2023 Workshop on Structured Probabilistic Inference & Generative Modeling, 2023

Investigating the generation order in autoregressive (diffusion) models for graph generation

Recommended citation: Kelvinius, F. E., & Lindsten, F. (2023). Autoregressive Diffusion Models with non-Uniform Generation Order. In ICML 2023 Workshop on Structured Probabilistic Inference & Generative Modeling.
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Preprints


WyckoffDiff – A Generative Diffusion Model for Crystal Symmetry

Published in arXiv, 2025

Discrete diffusion model for generating materials as descriptions of their symmetry properties

Recommended citation: Ekström Kelvinius, F., Andersson, O. B., Parackal, A. S., Qian, D., Armiento, R., & Lindsten, F. (2025). WyckoffDiff-A Generative Diffusion Model for Crystal Symmetry. arXiv preprint arXiv:2502.06485.
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