{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2025:IUVGJZJISGE3VRZ7W76W5QYGYE","short_pith_number":"pith:IUVGJZJI","canonical_record":{"source":{"id":"2507.03853","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-07-05T01:21:56Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"68b8abeb98413b0112b602251fe7584406721e092e81e2e83fe032700548cb39","abstract_canon_sha256":"538ed790f3bc30142f433b205efae1e20716b3239b48b2d444d92bd529871582"},"schema_version":"1.0"},"canonical_sha256":"452a64e5289189bac73fb7fd6ec306c110ddc34959a04ff17e4e2f37e1bcd840","source":{"kind":"arxiv","id":"2507.03853","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2507.03853","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"arxiv_version","alias_value":"2507.03853v1","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2507.03853","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"pith_short_12","alias_value":"IUVGJZJISGE3","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"pith_short_16","alias_value":"IUVGJZJISGE3VRZ7","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"pith_short_8","alias_value":"IUVGJZJI","created_at":"2026-07-05T11:32:35Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2025:IUVGJZJISGE3VRZ7W76W5QYGYE","target":"record","payload":{"canonical_record":{"source":{"id":"2507.03853","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-07-05T01:21:56Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"68b8abeb98413b0112b602251fe7584406721e092e81e2e83fe032700548cb39","abstract_canon_sha256":"538ed790f3bc30142f433b205efae1e20716b3239b48b2d444d92bd529871582"},"schema_version":"1.0"},"canonical_sha256":"452a64e5289189bac73fb7fd6ec306c110ddc34959a04ff17e4e2f37e1bcd840","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T11:32:35.478001Z","signature_b64":"I0V9ELXc+F100/ZKXcDf8SiGgnBETtI6udFPPcY++CB+vS8kija6MeMzkNN4UHgY/LSkGbUyLcaPtVocMFTUAQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"452a64e5289189bac73fb7fd6ec306c110ddc34959a04ff17e4e2f37e1bcd840","last_reissued_at":"2026-07-05T11:32:35.477501Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T11:32:35.477501Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2507.03853","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":"2026-07-05T11:32:35Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Bxso+RlaW7sVrW6A9DfCRQgr2nXM7vYyDq+5txfdjpprYcQ7jHbzQYmjygZ9KC16hWC7eMHoJJ1c1aF1N0ouDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-15T20:19:28.014601Z"},"content_sha256":"ffa408710a22c43e9696295faa4def981a9cb62d4b5e4ee94d01c0066c5647ae","schema_version":"1.0","event_id":"sha256:ffa408710a22c43e9696295faa4def981a9cb62d4b5e4ee94d01c0066c5647ae"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2025:IUVGJZJISGE3VRZ7W76W5QYGYE","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cs.LG","authors_text":"Amin Tavakoli, Anima Anandkumar, Beom Seok Kang, Maurice D. Hanisch, Vignesh C. Bhethanabotla, William A. Goddard III","submitted_at":"2025-07-05T01:21:56Z","abstract_excerpt":"Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics, including varying charges, spins, and environments. We introduce OrbitAll, a geometry- and physics-informed deep learning framework that can represent all molecular systems with electronic structure information. OrbitAll utilizes spin-polarized orbital features from the underlying quantum mechanical method, and combines it with graph neural networks satisfying SE("},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2507.03853","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/2507.03853/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":"2026-07-05T11:32:35Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"sQnyhi8OARhCBI9LCVrfqW5WDI2cFMP73XbXZUdY4anWI7yN/uYAPt7OFAGREgw9mnp0IaP1EFYun/bqUGnwDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-15T20:19:28.015211Z"},"content_sha256":"6b3deef29031c9d8de733f491aa334ea96c40abf8383d16b73db6d163a81d6ac","schema_version":"1.0","event_id":"sha256:6b3deef29031c9d8de733f491aa334ea96c40abf8383d16b73db6d163a81d6ac"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/IUVGJZJISGE3VRZ7W76W5QYGYE/bundle.json","state_url":"https://pith.science/pith/IUVGJZJISGE3VRZ7W76W5QYGYE/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/IUVGJZJISGE3VRZ7W76W5QYGYE/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":"2026-08-15T20:19:28Z","links":{"resolver":"https://pith.science/pith/IUVGJZJISGE3VRZ7W76W5QYGYE","bundle":"https://pith.science/pith/IUVGJZJISGE3VRZ7W76W5QYGYE/bundle.json","state":"https://pith.science/pith/IUVGJZJISGE3VRZ7W76W5QYGYE/state.json","well_known_bundle":"https://pith.science/.well-known/pith/IUVGJZJISGE3VRZ7W76W5QYGYE/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:IUVGJZJISGE3VRZ7W76W5QYGYE","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":"538ed790f3bc30142f433b205efae1e20716b3239b48b2d444d92bd529871582","cross_cats_sorted":["physics.chem-ph"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-07-05T01:21:56Z","title_canon_sha256":"68b8abeb98413b0112b602251fe7584406721e092e81e2e83fe032700548cb39"},"schema_version":"1.0","source":{"id":"2507.03853","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2507.03853","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"arxiv_version","alias_value":"2507.03853v1","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2507.03853","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"pith_short_12","alias_value":"IUVGJZJISGE3","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"pith_short_16","alias_value":"IUVGJZJISGE3VRZ7","created_at":"2026-07-05T11:32:35Z"},{"alias_kind":"pith_short_8","alias_value":"IUVGJZJI","created_at":"2026-07-05T11:32:35Z"}],"graph_snapshots":[{"event_id":"sha256:6b3deef29031c9d8de733f491aa334ea96c40abf8383d16b73db6d163a81d6ac","target":"graph","created_at":"2026-07-05T11:32:35Z","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/2507.03853/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics, including varying charges, spins, and environments. We introduce OrbitAll, a geometry- and physics-informed deep learning framework that can represent all molecular systems with electronic structure information. OrbitAll utilizes spin-polarized orbital features from the underlying quantum mechanical method, and combines it with graph neural networks satisfying SE(","authors_text":"Amin Tavakoli, Anima Anandkumar, Beom Seok Kang, Maurice D. Hanisch, Vignesh C. Bhethanabotla, William A. Goddard III","cross_cats":["physics.chem-ph"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-07-05T01:21:56Z","title":"OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2507.03853","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:ffa408710a22c43e9696295faa4def981a9cb62d4b5e4ee94d01c0066c5647ae","target":"record","created_at":"2026-07-05T11:32:35Z","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":"538ed790f3bc30142f433b205efae1e20716b3239b48b2d444d92bd529871582","cross_cats_sorted":["physics.chem-ph"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-07-05T01:21:56Z","title_canon_sha256":"68b8abeb98413b0112b602251fe7584406721e092e81e2e83fe032700548cb39"},"schema_version":"1.0","source":{"id":"2507.03853","kind":"arxiv","version":1}},"canonical_sha256":"452a64e5289189bac73fb7fd6ec306c110ddc34959a04ff17e4e2f37e1bcd840","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"452a64e5289189bac73fb7fd6ec306c110ddc34959a04ff17e4e2f37e1bcd840","first_computed_at":"2026-07-05T11:32:35.477501Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T11:32:35.477501Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"I0V9ELXc+F100/ZKXcDf8SiGgnBETtI6udFPPcY++CB+vS8kija6MeMzkNN4UHgY/LSkGbUyLcaPtVocMFTUAQ==","signature_status":"signed_v1","signed_at":"2026-07-05T11:32:35.478001Z","signed_message":"canonical_sha256_bytes"},"source_id":"2507.03853","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:ffa408710a22c43e9696295faa4def981a9cb62d4b5e4ee94d01c0066c5647ae","sha256:6b3deef29031c9d8de733f491aa334ea96c40abf8383d16b73db6d163a81d6ac"],"state_sha256":"8eed64d58d8450930e4fa9c23ae2f569ac65f8b914c0613c02fefa908037706a"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"pLOMcccODA8DO7Mfc8cOei6GHhnsL6LDIXtqIzYOWVLUI2HMRy3fzPzWKS+azy9rpf96YvYk0sjfi+RgcaY0Cg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-15T20:19:28.020535Z","bundle_sha256":"b76e5b490b277cb1b17c410c910afef6b8d13edaf912330eb23f7abd5a5ab719"}}