Hugging Face Trending Papers July 20, 2026

Chemical filters for ultra-high-throughput materials screening and generation

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Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain implausible, violating established chemical principles, which limits the reliability and interpretability of generative materials design.

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arXiv AI

Jul 21

Chemical filters for ultra-high-throughput materials screening and generation

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By Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park, Anthony Onwuli, Masahiro Negishi, Aron Walsh

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arXiv AI

Jun 3

Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation

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By Auguste de Lambilly, Vladimir Baturin, David Portehault, Guillaume Lambard, Nataliya Sokolovska, Florence d'Alch\'e-Buc, Jean-Claude Crivello

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arXiv Machine Learning

Jun 2

Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

arXiv:2606. 02507v1 Announce Type: cross Abstract: Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints.

By Anand Babu, Rog\'erio Almeida Gouv\^ea, Gian-Marco Rignanese

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arXiv Machine Learning

Aug 12

Inverse Design of Inorganic Compounds with Generative AI

arXiv:2604. 11827v2 Announce Type: replace-cross Abstract: Machine learning is revolutionizing chemistry.

By Hannes Kneiding, Luc\'ia Mor\'an-Gonz\'alez, Nishamol Kuriakose, Ainara Nova, David Balcells

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arXiv Machine Learning

Jun 11

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By Philipp Hoellmer, Stefano Martiniani

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arXiv Machine Learning

Jul 27

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arXiv:2607. 21660v1 Announce Type: cross Abstract: Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery.

By Xianyuan Liu, Charles Anjah, Benjamin E. Jolly, Jonathon F. S. Markanday, Joshua Berry, Haolin Wang, Nicola A. Morley, Robert D. J. Oliver, Alexandra J. Ramadan, Delvin Ce Zhang, Katerina A. Christofidou, Haiping Lu

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