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However, existing LLM-based generative models struggle with low-level atomic precision, while diffusion-based methods fall short in integrating high-level scientific knowledge. As a result, generated structures are often invalid, unstable, or do not possess desirable properties. To address this gap, we propose CrystalReasoner (\\method), an end-to-end LLM framework that generates crystal structures from natural language instructions through reasoning and alignment. \\method introduces physical priors as thinking tokens, which include crystallographic symmetry, local coordination environments and predicted physical properties before generating atomic coordinates. This bridges the gap between natural language and 3D structures. \\method then employs reinforcement learning (RL) with a multi-objective, dense reward function to align generation with physical","title":"CrystalReasoner: Reasoning and RL for Property-Conditioned Crystal Structure Generation","url":"https://arxiv.org/abs/2605.14344","vendor":"arxiv_cs_ai"},"summary":"arXiv:2605.14344v1 Announce Type: new \nAbstract: Generative modeling has emerged as a promising approach for crystal structure discovery. However, existing LLM-based generative models struggle with low-level atomic precision, while diffusion-based methods fall short in integrating high-level scientific knowledge. As a result, generated structures are often invalid, unstable, or do not possess desirable properties. To address this gap, we propose CrystalReasoner (\\method), an end-to-end LLM framework that generates crystal structures from natural language instructions through reasoning and alignment. \\method introduces physical priors as thinking tokens, which include crystallographic symmetry, local coordination environments and predicted physical properties before generating atomic coordinates. This bridges the gap between natural language and 3D structures. \\method then employs reinforcement learning (RL) with a multi-objective, dense reward function to align generation with physical","title":"CrystalReasoner: Reasoning and RL for Property-Conditioned Crystal Structure Generation","vendor":"arxiv_cs_ai"},"confidence":{"method":"deterministic"},"decision":"POSITIVE","issued_at":"2026-05-15T04:43:17Z","notes":"Spider vendor_press (news) news.vendor_press.v1","object":{"captured_by":"crovia.spider.vendor_press","primary_source_url":"https://arxiv.org/abs/2605.14344"},"predecessors":[],"schema":"crovia.axiom.v1","signature":"ed25519:4838ae9102f3cc2bfb1a8256a6a3c36ae09a6339734cc723fa108efe173398f14e45335dfd72f24751541c8d76f414c28852ba92cd2f993e09a7a35a946c4407","signer":"crovia.substrate","subject":{"observed_at":"2026-05-15T04:43:17Z","source_collector":"spider:vendor_press","target_id":"https://arxiv.org/abs/2605.14344"},"tsa":{"authority":"crovia.substrate.bootstrap","rfc3161_token":"{\"kind\":\"crovia.bootstrap.tsa\",\"source_jsonl\":\"/opt/crovia/spider/data/news/vendor_press_v1.jsonl\",\"source_seal_merkle_root\":\"spider_vendor_press_v1\",\"upgrade_path\":\"Sessione H \\u2014 OpenTimestamps weekly anchor\"}"},"zk_mode":"clear","zk_proof":null},"ledger":{"leaf_hash":"dcdadc6092b816fff8c4a9f9f62cc2d1d7190987de457c37976f02caab34f7d5","leaf_index":134432,"ledger_path":"/opt/crovia/substrate/axiom_ledger.jsonl"},"merkle_proof":{"hash_alg":"sha256","leaf_prefix":"0x00","node_prefix":"0x01","odd_leaf_rule":"duplicate_last","path":[{"sibling":"24f6045100fe046fc9d0a513de8a537b23f9492ef751bc61b990cb0c1a9aed38","side":"right"},{"sibling":"5385eb43cd75ec04fb8e3531aead7c941a0da1e45e8da48066e3ad2befffd32c","side":"right"},{"sibling":"56f5d1ec27d9814c1cec5b436450068b857844c3d799483d19b905945d567873","side":"right"},{"sibling":"b0d373281f30cf55f8f425942927b451d0ee4f9ffddf8ae17a705e6dbd323b5a","side":"right"},{"sibling":"bdc9dc21e42391dfe37d05df8af783429da158da372e7a0c0650f28612c5f430","side":"right"},{"sibling":"9d64e063ec8d6f97cefcad7652b624c6029019d468e5fb00fe34fd6f6fa4e3e3","side":"left"},{"sibling":"95db707d4c2fb29f0e7091946b3cabe291908aa524bcc83e082b0ed9c09c741c","side":"right"},{"sibling":"74f15de1b6fc788befd85007692dbe91c695ee2181b0b20f20e5a3e4147eaa67","side":"right"},{"sibling":"4711a7f4329f1874c3aa1ae93c336e1d4fa402bdd4b3d766c2a95304ea226882","side":"left"},{"sibling":"8ce2a4687a8ceb409df2e1cb10e44a610b21dc294e518a8550b6d1122335ca2b","side":"right"},{"sibling":"36672459e5ed50c64ee1842b69cb6d2eb682c2a04844555be8d124257571994a","side":"left"},{"sibling":"727783827652adfa99c455bd80a01bfb33836228e51068b4f654ef3da468ca69","side":"left"},{"sibling":"623194cd30880ed223e306737fdb111aa0d781751bfc47553c404a6af6aad2c4","side":"right"},{"sibling":"fc8f53ed42756907fb79ee19a4ed09f72c560e5302b3d98198b96bf1da635a4a","side":"right"},{"sibling":"d6607539da7ba39ec68be2d12f27ed6768766c745e3120fd915f88c5e288e07c","side":"right"},{"sibling":"b63408a424d27cd6a75e0fb155e69a58a328f41e9cb9dba1eddef9a5289cc7fd","side":"right"},{"sibling":"356fb36a4e188f03d7a05c54cd8789bdd40eda454b9bc9560f667acc08e6c4e0","side":"right"},{"sibling":"d841ad93efda0869e5eb97678f348f03f5caab4353e05ff4bf18f47fb945b822","side":"left"}]},"schema":"crovia.axiom_proof.v1","seal":{"first_collector_run_id":"","first_receipt_hash":"","jsonl_path":"/opt/crovia/substrate/axiom_ledger.jsonl","key_id":"430895f101d38164","last_collector_run_id":"","last_receipt_hash":"","leaf_count":134886,"merkle_root":"c6c7ae28c065bced89e7f844216b073f1a7cc4b378db0d41a98bcd21b28066db","public_key_hex":"cf742e26f75669dc673cb5c0786a1ae23ae8ca19c347317192ce40c28a7ff25c","run_id":"hourly_json_retrofit_20260515T053701Z","schema":"crovia.seal.v1","seal_family_version":"crovia-seal-family/1","seal_kind":"substrate_batch","sealed_at":"2026-05-15T05:37:26Z","sig_algorithm":"ed25519","signature":"5a3978c26017daf4104adbb3e1c3099c5750157acbfc7242ece1815dc6740fe08a690291ce0afe42011e20cc565b5ebe64ec016bf658b5bab563a63337985c05","signer_version":"1.1.0"},"trust_root":{"key_id":"430895f101d38164","public_key_hex":"cf742e26f75669dc673cb5c0786a1ae23ae8ca19c347317192ce40c28a7ff25c","signature_algorithm":"ed25519","url":"/registry/canon/TRUST_ROOT.md"},"verifier":{"spec":"/registry/canon/AXIOM_RECEIPT_v1.md","url":"/v/axm_19e8609010ceb730af5ee2ef627b92871e8a3cc3602710725ccccec571c0fb54"}}