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Review details AI models for inverse materials design

A new review paper details advancements in using generative models and multimodal learning for inverse materials design. It covers various generative model classes like VAEs, normalizing flows, and diffusion models, emphasizing how physical constraints are integrated into the design workflow. The paper also explores how fusing diverse data modalities can create more universal representations of chemical space and discusses strategies for optimizing inverse design, alongside common failure modes and evaluation practices. AI

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COVERAGE [2]

  1. arXiv cs.LG TIER_1 English(EN) · Anand Babu, Rog\'erio Almeida Gouv\^ea, Gian-Marco Rignanese ·

    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. Here, we review recent advances in generative crystal structur…

  2. arXiv cs.LG TIER_1 English(EN) · Gian-Marco Rignanese ·

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

    Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review recent advances in generative crystal structure modeling, multimodal learning, and closed-loop d…