mlsanityData to 7 Oct 2026

Offline Materials Optimization with CliqueFlowmer

arXiv 2603.06082 ↗First posted 6 Mar 2026cs.AI cs.CEcited by 0

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Abstract (arXiv)

Recent advances in deep learning inspired neural network-based approaches to computational materials discovery (CMD). A plethora of problems in this field involve finding materials that optimize a target property. Nevertheless, the increasingly popular generative modeling methods are ineffective at boldly exploring attractive regions of the materials space due to their maximum likelihood training. In this work, we offer an alternative CMD technique based on offline model-based optimization (MBO) that fuses direct optimization of a target material property into generation. To that end, we introduce a domain-specific model, dubbed CliqueFlowmer, that incorporates recent advances of clique-based MBO into transformer and flow generation. We validate this model's optimization abilities and show that materials it produces strongly outperform those from generative baselines. To support specialized materials discovery applications and broader interdisciplinary research, we release our code, model weights, and additional project resources at https://github.com/znowu/CliqueFlowmer, https://colab.research.google.com/drive/1usUg7zezFkcYHlm2MdYwZUNJXf_YkWnY?usp=sharing, and https://x.com/kuba_AI/status/2033382617442345321.

Key facts. No citing papers in the map yet (data through 7 Oct 2026). Builds on 37 of its 73 references that are in the map. First posted on arXiv 6 Mar 2026.

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37 of 73 references.

References · 37

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25 more
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