← 研踪 PaperTrailarXiv:2603.06082 · v5
Offline Materials Optimization with CliqueFlowmer
首次提交 2026-03-06 17:33
版本更新 2026-11-02 13:49
雷达观测 2026-11-04 23:42
摘要
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 (https://github.com/znowu/CliqueFlowmer), model weights (https://huggingface.co/iamkuba/CliqueFlowmer), and an interactive demo (https://cliqueflowmer.znowu.workers.dev).
观测到的版本
相邻记录可能跳过中间版本；首次发现 v2 及以上也会标为版本更新。
v5 · 2026-11-02 13:49 · 最新观测版本
Offline Materials Optimization with CliqueFlowmer
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 (https://github.com/znowu/CliqueFlowmer), model weights (https://huggingface.co/iamkuba/CliqueFlowmer), and an interactive demo (https://cliqueflowmer.znowu.workers.dev).
查看此版本解读 →查看此版本原文 ↗