{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2022:MZEKFYJIZQIHLBZSWWFI7WBZUO","short_pith_number":"pith:MZEKFYJI","canonical_record":{"source":{"id":"2211.03808","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-07T19:00:05Z","cross_cats_sorted":["cs.AI","q-bio.QM"],"title_canon_sha256":"8d9f404a8349c4256b09529a1c80788710d5f8ffea34f2a03ba6286fa287789b","abstract_canon_sha256":"6fded6153d0380b0e8ab1b76dfc74ca450a6d6602fbeda8794e3a798596fc177"},"schema_version":"1.0"},"canonical_sha256":"6648a2e128cc10758732b58a8fd839a3a716e087173372127d35e7c81daa95de","source":{"kind":"arxiv","id":"2211.03808","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2211.03808","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"arxiv_version","alias_value":"2211.03808v1","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2211.03808","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"pith_short_12","alias_value":"MZEKFYJIZQIH","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"pith_short_16","alias_value":"MZEKFYJIZQIHLBZS","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"pith_short_8","alias_value":"MZEKFYJI","created_at":"2026-07-05T05:13:58Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2022:MZEKFYJIZQIHLBZSWWFI7WBZUO","target":"record","payload":{"canonical_record":{"source":{"id":"2211.03808","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-07T19:00:05Z","cross_cats_sorted":["cs.AI","q-bio.QM"],"title_canon_sha256":"8d9f404a8349c4256b09529a1c80788710d5f8ffea34f2a03ba6286fa287789b","abstract_canon_sha256":"6fded6153d0380b0e8ab1b76dfc74ca450a6d6602fbeda8794e3a798596fc177"},"schema_version":"1.0"},"canonical_sha256":"6648a2e128cc10758732b58a8fd839a3a716e087173372127d35e7c81daa95de","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T05:13:58.972006Z","signature_b64":"axtQbISnY7vKAn17nFWSdpdl5ibMf3Zm/Fev4hMxb174ZTu5Ysg3L1xmoSc1ZtFqpJpR6F7HlbSkWsrD/koECw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"6648a2e128cc10758732b58a8fd839a3a716e087173372127d35e7c81daa95de","last_reissued_at":"2026-07-05T05:13:58.971598Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T05:13:58.971598Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2211.03808","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":"2026-07-05T05:13:58Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"RhGxRuIuXG8GpwJYr8oRubIftq2lAcD/tfqugxq3DYpkV7vY8sQmKJd0FFEuwJuq97xjI7SjCNAbSZzB2i/4Dw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-03T15:35:25.577790Z"},"content_sha256":"cdb58efb3725eaa94e062b1b4216736d286b5c7f887a2bab4bdd134887a56d38","schema_version":"1.0","event_id":"sha256:cdb58efb3725eaa94e062b1b4216736d286b5c7f887a2bab4bdd134887a56d38"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2022:MZEKFYJIZQIHLBZSWWFI7WBZUO","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["cs.AI","q-bio.QM"],"primary_cat":"cs.LG","authors_text":"Andac Demir, Baris Coskunuzer, Bulent Kiziltan, Ignacio Segovia-Dominguez, Yulia Gel, Yuzhou Chen","submitted_at":"2022-11-07T19:00:05Z","abstract_excerpt":"In computer-aided drug discovery (CADD), virtual screening (VS) is used for identifying the drug candidates that are most likely to bind to a molecular target in a large library of compounds. Most VS methods to date have focused on using canonical compound representations (e.g., SMILES strings, Morgan fingerprints) or generating alternative fingerprints of the compounds by training progressively more complex variational autoencoders (VAEs) and graph neural networks (GNNs). Although VAEs and GNNs led to significant improvements in VS performance, these methods suffer from reduced performance wh"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2211.03808","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/2211.03808/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":"2026-07-05T05:13:58Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"gCmoGTwPTa2o5P+ETedFd84pl1lHBcwJyda7IsjfyP4/FvkflgHK2vQVfuj/I1Efa/5WpEWXoUQBmIAT6N9VBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-03T15:35:25.578302Z"},"content_sha256":"a42c283d4b003d153647704fb7d8a04ad874222ea47892b841e5fed02883f2a7","schema_version":"1.0","event_id":"sha256:a42c283d4b003d153647704fb7d8a04ad874222ea47892b841e5fed02883f2a7"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/MZEKFYJIZQIHLBZSWWFI7WBZUO/bundle.json","state_url":"https://pith.science/pith/MZEKFYJIZQIHLBZSWWFI7WBZUO/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/MZEKFYJIZQIHLBZSWWFI7WBZUO/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":"2026-08-03T15:35:25Z","links":{"resolver":"https://pith.science/pith/MZEKFYJIZQIHLBZSWWFI7WBZUO","bundle":"https://pith.science/pith/MZEKFYJIZQIHLBZSWWFI7WBZUO/bundle.json","state":"https://pith.science/pith/MZEKFYJIZQIHLBZSWWFI7WBZUO/state.json","well_known_bundle":"https://pith.science/.well-known/pith/MZEKFYJIZQIHLBZSWWFI7WBZUO/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2022:MZEKFYJIZQIHLBZSWWFI7WBZUO","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":"6fded6153d0380b0e8ab1b76dfc74ca450a6d6602fbeda8794e3a798596fc177","cross_cats_sorted":["cs.AI","q-bio.QM"],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-07T19:00:05Z","title_canon_sha256":"8d9f404a8349c4256b09529a1c80788710d5f8ffea34f2a03ba6286fa287789b"},"schema_version":"1.0","source":{"id":"2211.03808","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2211.03808","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"arxiv_version","alias_value":"2211.03808v1","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2211.03808","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"pith_short_12","alias_value":"MZEKFYJIZQIH","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"pith_short_16","alias_value":"MZEKFYJIZQIHLBZS","created_at":"2026-07-05T05:13:58Z"},{"alias_kind":"pith_short_8","alias_value":"MZEKFYJI","created_at":"2026-07-05T05:13:58Z"}],"graph_snapshots":[{"event_id":"sha256:a42c283d4b003d153647704fb7d8a04ad874222ea47892b841e5fed02883f2a7","target":"graph","created_at":"2026-07-05T05:13:58Z","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/2211.03808/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"In computer-aided drug discovery (CADD), virtual screening (VS) is used for identifying the drug candidates that are most likely to bind to a molecular target in a large library of compounds. Most VS methods to date have focused on using canonical compound representations (e.g., SMILES strings, Morgan fingerprints) or generating alternative fingerprints of the compounds by training progressively more complex variational autoencoders (VAEs) and graph neural networks (GNNs). Although VAEs and GNNs led to significant improvements in VS performance, these methods suffer from reduced performance wh","authors_text":"Andac Demir, Baris Coskunuzer, Bulent Kiziltan, Ignacio Segovia-Dominguez, Yulia Gel, Yuzhou Chen","cross_cats":["cs.AI","q-bio.QM"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-07T19:00:05Z","title":"ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2211.03808","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:cdb58efb3725eaa94e062b1b4216736d286b5c7f887a2bab4bdd134887a56d38","target":"record","created_at":"2026-07-05T05:13:58Z","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":"6fded6153d0380b0e8ab1b76dfc74ca450a6d6602fbeda8794e3a798596fc177","cross_cats_sorted":["cs.AI","q-bio.QM"],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-07T19:00:05Z","title_canon_sha256":"8d9f404a8349c4256b09529a1c80788710d5f8ffea34f2a03ba6286fa287789b"},"schema_version":"1.0","source":{"id":"2211.03808","kind":"arxiv","version":1}},"canonical_sha256":"6648a2e128cc10758732b58a8fd839a3a716e087173372127d35e7c81daa95de","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"6648a2e128cc10758732b58a8fd839a3a716e087173372127d35e7c81daa95de","first_computed_at":"2026-07-05T05:13:58.971598Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T05:13:58.971598Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"axtQbISnY7vKAn17nFWSdpdl5ibMf3Zm/Fev4hMxb174ZTu5Ysg3L1xmoSc1ZtFqpJpR6F7HlbSkWsrD/koECw==","signature_status":"signed_v1","signed_at":"2026-07-05T05:13:58.972006Z","signed_message":"canonical_sha256_bytes"},"source_id":"2211.03808","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:cdb58efb3725eaa94e062b1b4216736d286b5c7f887a2bab4bdd134887a56d38","sha256:a42c283d4b003d153647704fb7d8a04ad874222ea47892b841e5fed02883f2a7"],"state_sha256":"484f437f08b75422baf49e6749bbebb79914cbec1909f0014e94e0b6b47f45c7"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"1ARuEqymn5e6+ff/6lhpHZ2W/1NIerO3YP3V+CYsVo6UXFvgLhiAT5tF5kMBd8bZRL/LXo9HguoJmjD39rTrCw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-03T15:35:25.582334Z","bundle_sha256":"9ef4ffea2013610e5942b0c574c18adb14ce9477c26e4ab926db1f63160e65df"}}