{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2021:FRVGTZ3WRMWLZW6PKAXWJV6D7V","short_pith_number":"pith:FRVGTZ3W","canonical_record":{"source":{"id":"2104.12457","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-04-26T10:39:38Z","cross_cats_sorted":[],"title_canon_sha256":"62063d9dcca5f4987db62ec69fccb2fdfcf0f623af6cdb68e666496ecfaf27ec","abstract_canon_sha256":"316470cb348684e51e56486e92445d4028d7b104484efe7af183d5eae2819703"},"schema_version":"1.0"},"canonical_sha256":"2c6a69e7768b2cbcdbcf502f64d7c3fd5dccb758b1999b5ad2d2499819296346","source":{"kind":"arxiv","id":"2104.12457","version":3},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2104.12457","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"arxiv_version","alias_value":"2104.12457v3","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2104.12457","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"pith_short_12","alias_value":"FRVGTZ3WRMWL","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"pith_short_16","alias_value":"FRVGTZ3WRMWLZW6P","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"pith_short_8","alias_value":"FRVGTZ3W","created_at":"2026-07-05T03:31:26Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2021:FRVGTZ3WRMWLZW6PKAXWJV6D7V","target":"record","payload":{"canonical_record":{"source":{"id":"2104.12457","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-04-26T10:39:38Z","cross_cats_sorted":[],"title_canon_sha256":"62063d9dcca5f4987db62ec69fccb2fdfcf0f623af6cdb68e666496ecfaf27ec","abstract_canon_sha256":"316470cb348684e51e56486e92445d4028d7b104484efe7af183d5eae2819703"},"schema_version":"1.0"},"canonical_sha256":"2c6a69e7768b2cbcdbcf502f64d7c3fd5dccb758b1999b5ad2d2499819296346","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T03:31:26.748365Z","signature_b64":"cJ9CT9Iuz7TBY3PSC/wowILa96kWvA+ZNxcTrpIJqLjAjerxVnock2BSY7g9zB3HgtnE5Cjch8LWTMO5nrGCDA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"2c6a69e7768b2cbcdbcf502f64d7c3fd5dccb758b1999b5ad2d2499819296346","last_reissued_at":"2026-07-05T03:31:26.747965Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T03:31:26.747965Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2104.12457","source_version":3,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T03:31:26Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"83DyzfGrBjsxDzSXmoqTgZvD93IGZX5Uh6V4C+qIrLstpA7tNXmnWtdF0GIaHHUMbsUzolo2ugRXF3aL2M4eCA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-03T21:43:18.110156Z"},"content_sha256":"0be6cad98381ec996a489e0aa0379270af409736e3b9361b0fca34d864d8c486","schema_version":"1.0","event_id":"sha256:0be6cad98381ec996a489e0aa0379270af409736e3b9361b0fca34d864d8c486"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2021:FRVGTZ3WRMWLZW6PKAXWJV6D7V","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Impact of quantum-chemical metrics on the machine learning prediction of electron density","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Alberto Fabrizio, Clemence Corminboeuf, Ksenia R. Briling","submitted_at":"2021-04-26T10:39:38Z","abstract_excerpt":"Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain the proper balance between the black-box nature of ML frameworks and the physics of the target properties. One of the most appealing quantum-chemical properties for regression models is the electron density, and some of us recently proposed a transferable and scalable model based on the decomposition of the density onto an atom-centered basis set. The decomposition, as well as the training of the model, is at its core "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2104.12457","kind":"arxiv","version":3},"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/2104.12457/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":"2026-07-05T03:31:26Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"uAHRvXp1s0Hd+nuhJT8JObHY3v4UAkIVZVtwNhEFm4y9aWoogTpYRr5I/4RXJ5C8vNzQ9UOA2lXkBNL108TvDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-03T21:43:18.110728Z"},"content_sha256":"4700404d6952699b79e00c48a3be74efb8e526ed9897557383d682d4971dd132","schema_version":"1.0","event_id":"sha256:4700404d6952699b79e00c48a3be74efb8e526ed9897557383d682d4971dd132"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/FRVGTZ3WRMWLZW6PKAXWJV6D7V/bundle.json","state_url":"https://pith.science/pith/FRVGTZ3WRMWLZW6PKAXWJV6D7V/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/FRVGTZ3WRMWLZW6PKAXWJV6D7V/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":"2026-08-03T21:43:18Z","links":{"resolver":"https://pith.science/pith/FRVGTZ3WRMWLZW6PKAXWJV6D7V","bundle":"https://pith.science/pith/FRVGTZ3WRMWLZW6PKAXWJV6D7V/bundle.json","state":"https://pith.science/pith/FRVGTZ3WRMWLZW6PKAXWJV6D7V/state.json","well_known_bundle":"https://pith.science/.well-known/pith/FRVGTZ3WRMWLZW6PKAXWJV6D7V/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2021:FRVGTZ3WRMWLZW6PKAXWJV6D7V","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":"316470cb348684e51e56486e92445d4028d7b104484efe7af183d5eae2819703","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-04-26T10:39:38Z","title_canon_sha256":"62063d9dcca5f4987db62ec69fccb2fdfcf0f623af6cdb68e666496ecfaf27ec"},"schema_version":"1.0","source":{"id":"2104.12457","kind":"arxiv","version":3}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2104.12457","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"arxiv_version","alias_value":"2104.12457v3","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2104.12457","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"pith_short_12","alias_value":"FRVGTZ3WRMWL","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"pith_short_16","alias_value":"FRVGTZ3WRMWLZW6P","created_at":"2026-07-05T03:31:26Z"},{"alias_kind":"pith_short_8","alias_value":"FRVGTZ3W","created_at":"2026-07-05T03:31:26Z"}],"graph_snapshots":[{"event_id":"sha256:4700404d6952699b79e00c48a3be74efb8e526ed9897557383d682d4971dd132","target":"graph","created_at":"2026-07-05T03:31:26Z","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/2104.12457/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain the proper balance between the black-box nature of ML frameworks and the physics of the target properties. One of the most appealing quantum-chemical properties for regression models is the electron density, and some of us recently proposed a transferable and scalable model based on the decomposition of the density onto an atom-centered basis set. The decomposition, as well as the training of the model, is at its core ","authors_text":"Alberto Fabrizio, Clemence Corminboeuf, Ksenia R. Briling","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-04-26T10:39:38Z","title":"Impact of quantum-chemical metrics on the machine learning prediction of electron density"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2104.12457","kind":"arxiv","version":3},"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":"sha256:0be6cad98381ec996a489e0aa0379270af409736e3b9361b0fca34d864d8c486","target":"record","created_at":"2026-07-05T03:31:26Z","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":"316470cb348684e51e56486e92445d4028d7b104484efe7af183d5eae2819703","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-04-26T10:39:38Z","title_canon_sha256":"62063d9dcca5f4987db62ec69fccb2fdfcf0f623af6cdb68e666496ecfaf27ec"},"schema_version":"1.0","source":{"id":"2104.12457","kind":"arxiv","version":3}},"canonical_sha256":"2c6a69e7768b2cbcdbcf502f64d7c3fd5dccb758b1999b5ad2d2499819296346","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"2c6a69e7768b2cbcdbcf502f64d7c3fd5dccb758b1999b5ad2d2499819296346","first_computed_at":"2026-07-05T03:31:26.747965Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T03:31:26.747965Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"cJ9CT9Iuz7TBY3PSC/wowILa96kWvA+ZNxcTrpIJqLjAjerxVnock2BSY7g9zB3HgtnE5Cjch8LWTMO5nrGCDA==","signature_status":"signed_v1","signed_at":"2026-07-05T03:31:26.748365Z","signed_message":"canonical_sha256_bytes"},"source_id":"2104.12457","source_kind":"arxiv","source_version":3}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:0be6cad98381ec996a489e0aa0379270af409736e3b9361b0fca34d864d8c486","sha256:4700404d6952699b79e00c48a3be74efb8e526ed9897557383d682d4971dd132"],"state_sha256":"e29ae72fb7c5596efa7053ed508df55600f41f0ddcc2a0779b3778746c5ca730"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"chjMXzJphV7ZwurUvorouI90oGVCNBJS6sPfmvsSGOEFxMTfDg/p2LU9WlY63l7TmXLrDEbpwqtibtWzozEgDA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-03T21:43:18.116982Z","bundle_sha256":"27ba16a5a44b522c8401c7cc3bd2948d9bc54823e3941e22fe0e02895018dc56"}}