{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2026:K626R5C4TPT6FH6SHMVUFRT4BI","short_pith_number":"pith:K626R5C4","canonical_record":{"source":{"id":"2607.09978","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-10T21:08:51Z","cross_cats_sorted":["cs.LG"],"title_canon_sha256":"802296f0dbf0ff5461b774bde2beab9f4e3961407feb611f6680bc90273ad17f","abstract_canon_sha256":"58875f2c1abe0fa5ef0575dbf5112f61ded1ca70675d9ed34d79c91b46fb65da"},"schema_version":"1.0"},"canonical_sha256":"57b5e8f45c9be7e29fd23b2b42c67c0a11cb3a04620a7deda91b48b1a17aec4b","source":{"kind":"arxiv","id":"2607.09978","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2607.09978","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"arxiv_version","alias_value":"2607.09978v1","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.09978","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"pith_short_12","alias_value":"K626R5C4TPT6","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"pith_short_16","alias_value":"K626R5C4TPT6FH6S","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"pith_short_8","alias_value":"K626R5C4","created_at":"2026-07-14T00:18:45Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2026:K626R5C4TPT6FH6SHMVUFRT4BI","target":"record","payload":{"canonical_record":{"source":{"id":"2607.09978","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-10T21:08:51Z","cross_cats_sorted":["cs.LG"],"title_canon_sha256":"802296f0dbf0ff5461b774bde2beab9f4e3961407feb611f6680bc90273ad17f","abstract_canon_sha256":"58875f2c1abe0fa5ef0575dbf5112f61ded1ca70675d9ed34d79c91b46fb65da"},"schema_version":"1.0"},"canonical_sha256":"57b5e8f45c9be7e29fd23b2b42c67c0a11cb3a04620a7deda91b48b1a17aec4b","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-14T00:18:45.736606Z","signature_b64":"ahFZLY2+8TnqGvWVOg3Ye31Js0DIT5zKN48vTkrgOwcF9GqSxa4piRanqqx1Mc19bgTgUVnKZ4wedY2lPrYdBQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"57b5e8f45c9be7e29fd23b2b42c67c0a11cb3a04620a7deda91b48b1a17aec4b","last_reissued_at":"2026-07-14T00:18:45.735767Z","signature_status":"signed_v1","first_computed_at":"2026-07-14T00:18:45.735767Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2607.09978","source_version":1,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-14T00:18:45Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"T+4U6EuZHEEU0Dtke2Ntu/6G8rFh2sicqH1JkIpQmbbMzwGZ/BZy7iK4c2CN34sXLc2fOnNPjklSN8q4TDQMCA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-04T04:01:59.772727Z"},"content_sha256":"cdecb950e74ac0dd0296ad86bb501afbfad1a306e0587a98a5a37a90b79d1673","schema_version":"1.0","event_id":"sha256:cdecb950e74ac0dd0296ad86bb501afbfad1a306e0587a98a5a37a90b79d1673"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2026:K626R5C4TPT6FH6SHMVUFRT4BI","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["cs.LG"],"primary_cat":"physics.chem-ph","authors_text":"Ben Honor\\'e, Craig Butts, Grace Armitage, Mohammad Golbabaee, Richard Cox, Zheqi Jin","submitted_at":"2026-07-10T21:08:51Z","abstract_excerpt":"Here, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimental nuclear magnetic resonance (NMR) spectroscopic information. It comprises three interconnected stages: a one-shot model that predicts bond connectivity between atoms; a structure-correction stage that corrects the predicted structures by removing uncertain bonds and iteratively reassigning them; noise-augmented multi-shot prediction, generating an ensemble of candidate structures, which are ranked to identify the be"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.09978","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2607.09978/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-14T00:18:45Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"d1Sttkw+WlLjpxGb7PKQbFSND25LKCZOJXvtfzPaXMHlKzeYuGvE3uBRC/FUjq2qu9G19EqCtO8+eNIlNabwDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-04T04:01:59.773673Z"},"content_sha256":"a71e9df21abefb9dc34faa4f047db7b9268a3f720d0afcbb3267a0fa58fb736b","schema_version":"1.0","event_id":"sha256:a71e9df21abefb9dc34faa4f047db7b9268a3f720d0afcbb3267a0fa58fb736b"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/K626R5C4TPT6FH6SHMVUFRT4BI/bundle.json","state_url":"https://pith.science/pith/K626R5C4TPT6FH6SHMVUFRT4BI/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/K626R5C4TPT6FH6SHMVUFRT4BI/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-08-04T04:01:59Z","links":{"resolver":"https://pith.science/pith/K626R5C4TPT6FH6SHMVUFRT4BI","bundle":"https://pith.science/pith/K626R5C4TPT6FH6SHMVUFRT4BI/bundle.json","state":"https://pith.science/pith/K626R5C4TPT6FH6SHMVUFRT4BI/state.json","well_known_bundle":"https://pith.science/.well-known/pith/K626R5C4TPT6FH6SHMVUFRT4BI/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2026:K626R5C4TPT6FH6SHMVUFRT4BI","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"58875f2c1abe0fa5ef0575dbf5112f61ded1ca70675d9ed34d79c91b46fb65da","cross_cats_sorted":["cs.LG"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-10T21:08:51Z","title_canon_sha256":"802296f0dbf0ff5461b774bde2beab9f4e3961407feb611f6680bc90273ad17f"},"schema_version":"1.0","source":{"id":"2607.09978","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2607.09978","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"arxiv_version","alias_value":"2607.09978v1","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.09978","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"pith_short_12","alias_value":"K626R5C4TPT6","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"pith_short_16","alias_value":"K626R5C4TPT6FH6S","created_at":"2026-07-14T00:18:45Z"},{"alias_kind":"pith_short_8","alias_value":"K626R5C4","created_at":"2026-07-14T00:18:45Z"}],"graph_snapshots":[{"event_id":"sha256:a71e9df21abefb9dc34faa4f047db7b9268a3f720d0afcbb3267a0fa58fb736b","target":"graph","created_at":"2026-07-14T00:18:45Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2607.09978/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Here, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimental nuclear magnetic resonance (NMR) spectroscopic information. It comprises three interconnected stages: a one-shot model that predicts bond connectivity between atoms; a structure-correction stage that corrects the predicted structures by removing uncertain bonds and iteratively reassigning them; noise-augmented multi-shot prediction, generating an ensemble of candidate structures, which are ranked to identify the be","authors_text":"Ben Honor\\'e, Craig Butts, Grace Armitage, Mohammad Golbabaee, Richard Cox, Zheqi Jin","cross_cats":["cs.LG"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-10T21:08:51Z","title":"Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.09978","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:cdecb950e74ac0dd0296ad86bb501afbfad1a306e0587a98a5a37a90b79d1673","target":"record","created_at":"2026-07-14T00:18:45Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"58875f2c1abe0fa5ef0575dbf5112f61ded1ca70675d9ed34d79c91b46fb65da","cross_cats_sorted":["cs.LG"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-10T21:08:51Z","title_canon_sha256":"802296f0dbf0ff5461b774bde2beab9f4e3961407feb611f6680bc90273ad17f"},"schema_version":"1.0","source":{"id":"2607.09978","kind":"arxiv","version":1}},"canonical_sha256":"57b5e8f45c9be7e29fd23b2b42c67c0a11cb3a04620a7deda91b48b1a17aec4b","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"57b5e8f45c9be7e29fd23b2b42c67c0a11cb3a04620a7deda91b48b1a17aec4b","first_computed_at":"2026-07-14T00:18:45.735767Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-14T00:18:45.735767Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"ahFZLY2+8TnqGvWVOg3Ye31Js0DIT5zKN48vTkrgOwcF9GqSxa4piRanqqx1Mc19bgTgUVnKZ4wedY2lPrYdBQ==","signature_status":"signed_v1","signed_at":"2026-07-14T00:18:45.736606Z","signed_message":"canonical_sha256_bytes"},"source_id":"2607.09978","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:cdecb950e74ac0dd0296ad86bb501afbfad1a306e0587a98a5a37a90b79d1673","sha256:a71e9df21abefb9dc34faa4f047db7b9268a3f720d0afcbb3267a0fa58fb736b"],"state_sha256":"d744efb42f10d1cdf48b32dfaf91b737ed81fe758a4c1571372d145700051948"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"mm0GAvLzs4cxqoxEwzewoepS+zGtSc5hW30IRWb9gOXxM3pwDmwEUx5ChOlgB8FogjyH/OgRxDTXLBRJwA2+Cw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-04T04:01:59.780807Z","bundle_sha256":"993cc0f98b216d91748c2964991e7d7571edd729e983dad736d82e521550ad80"}}