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

Inverse Design of Inorganic Compounds with Generative AI

Read the original on arXiv Machine Learning →

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

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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
Hugging Face Trending Papers
Jul 20

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

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.