{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2021:RLX7LCACGUMSAK5WVBNNXDOJMH","short_pith_number":"pith:RLX7LCAC","canonical_record":{"source":{"id":"2112.12542","kind":"arxiv","version":5},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.CE","submitted_at":"2021-12-22T05:41:50Z","cross_cats_sorted":["cs.LG"],"title_canon_sha256":"eedd7cd50d724257d2d631e250ceea325d591041bbeb48c34e6cc8a460f59fdc","abstract_canon_sha256":"15f6652de59ac1d17bf043640e670fd5d9f00a93a7f25fae14de6734038411db"},"schema_version":"1.0"},"canonical_sha256":"8aeff588023519202bb6a85adb8dc961db9c63e60bb85949cd21a4e6e5606273","source":{"kind":"arxiv","id":"2112.12542","version":5},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2112.12542","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"arxiv_version","alias_value":"2112.12542v5","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2112.12542","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"pith_short_12","alias_value":"RLX7LCACGUMS","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"pith_short_16","alias_value":"RLX7LCACGUMSAK5W","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"pith_short_8","alias_value":"RLX7LCAC","created_at":"2026-07-05T05:48:31Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2021:RLX7LCACGUMSAK5WVBNNXDOJMH","target":"record","payload":{"canonical_record":{"source":{"id":"2112.12542","kind":"arxiv","version":5},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.CE","submitted_at":"2021-12-22T05:41:50Z","cross_cats_sorted":["cs.LG"],"title_canon_sha256":"eedd7cd50d724257d2d631e250ceea325d591041bbeb48c34e6cc8a460f59fdc","abstract_canon_sha256":"15f6652de59ac1d17bf043640e670fd5d9f00a93a7f25fae14de6734038411db"},"schema_version":"1.0"},"canonical_sha256":"8aeff588023519202bb6a85adb8dc961db9c63e60bb85949cd21a4e6e5606273","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T05:48:31.794194Z","signature_b64":"sNQwnlpr2POHnwTdU0frS6PmneYT9LvbTpRpQT+lMgTKLTH1cJ+TyKIz6FxRuc2uOpql/MuKWA+pZR48rnfaCQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"8aeff588023519202bb6a85adb8dc961db9c63e60bb85949cd21a4e6e5606273","last_reissued_at":"2026-07-05T05:48:31.793833Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T05:48:31.793833Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2112.12542","source_version":5,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T05:48:31Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"251gqP8dqRXM9BvZ9v8Ds41u/Lv5FS6VK7QpkkAb67j8isua0GreE+F1Owd1D2fMrbEd9ErM9hLNW9Loig/WBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-07T04:50:26.676431Z"},"content_sha256":"5605ee01a18fd2cc881b52590f89550d65b1140ccb42c7fc9ecefc8055e81508","schema_version":"1.0","event_id":"sha256:5605ee01a18fd2cc881b52590f89550d65b1140ccb42c7fc9ecefc8055e81508"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2021:RLX7LCACGUMSAK5WVBNNXDOJMH","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.LG"],"primary_cat":"cs.CE","authors_text":"Jiaqi Ma, Qiaozhu Mei, Yutong Xie, Ziqiao Xu","submitted_at":"2021-12-22T05:41:50Z","abstract_excerpt":"Forming a molecular candidate set that contains a wide range of potentially effective compounds is crucial to the success of drug discovery. While most databases and machine-learning-based generation models aim to optimize particular chemical properties, there is limited literature on how to properly measure the coverage of the chemical space by those candidates included or generated. This problem is challenging due to the lack of formal criteria to select good measures of the chemical space. In this paper, we propose a novel evaluation framework for measures of the chemical space based on two"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2112.12542","kind":"arxiv","version":5},"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/2112.12542/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":"2026-07-05T05:48:31Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"SX3APW1/teRE6KiTcwDH6GJAjVP6NUKPdv7mduOgYc2HymAtFJIKUM0cxPb8ZriMdQIKQv60jmi17/EWm1zaAw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-07T04:50:26.676817Z"},"content_sha256":"1c97b1a23d815318f3d1654e1a9842cb60cce4f03805481519c3bea53f3fecfa","schema_version":"1.0","event_id":"sha256:1c97b1a23d815318f3d1654e1a9842cb60cce4f03805481519c3bea53f3fecfa"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/RLX7LCACGUMSAK5WVBNNXDOJMH/bundle.json","state_url":"https://pith.science/pith/RLX7LCACGUMSAK5WVBNNXDOJMH/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/RLX7LCACGUMSAK5WVBNNXDOJMH/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":"2026-07-07T04:50:26Z","links":{"resolver":"https://pith.science/pith/RLX7LCACGUMSAK5WVBNNXDOJMH","bundle":"https://pith.science/pith/RLX7LCACGUMSAK5WVBNNXDOJMH/bundle.json","state":"https://pith.science/pith/RLX7LCACGUMSAK5WVBNNXDOJMH/state.json","well_known_bundle":"https://pith.science/.well-known/pith/RLX7LCACGUMSAK5WVBNNXDOJMH/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2021:RLX7LCACGUMSAK5WVBNNXDOJMH","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":"15f6652de59ac1d17bf043640e670fd5d9f00a93a7f25fae14de6734038411db","cross_cats_sorted":["cs.LG"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.CE","submitted_at":"2021-12-22T05:41:50Z","title_canon_sha256":"eedd7cd50d724257d2d631e250ceea325d591041bbeb48c34e6cc8a460f59fdc"},"schema_version":"1.0","source":{"id":"2112.12542","kind":"arxiv","version":5}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2112.12542","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"arxiv_version","alias_value":"2112.12542v5","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2112.12542","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"pith_short_12","alias_value":"RLX7LCACGUMS","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"pith_short_16","alias_value":"RLX7LCACGUMSAK5W","created_at":"2026-07-05T05:48:31Z"},{"alias_kind":"pith_short_8","alias_value":"RLX7LCAC","created_at":"2026-07-05T05:48:31Z"}],"graph_snapshots":[{"event_id":"sha256:1c97b1a23d815318f3d1654e1a9842cb60cce4f03805481519c3bea53f3fecfa","target":"graph","created_at":"2026-07-05T05:48:31Z","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/2112.12542/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Forming a molecular candidate set that contains a wide range of potentially effective compounds is crucial to the success of drug discovery. While most databases and machine-learning-based generation models aim to optimize particular chemical properties, there is limited literature on how to properly measure the coverage of the chemical space by those candidates included or generated. This problem is challenging due to the lack of formal criteria to select good measures of the chemical space. In this paper, we propose a novel evaluation framework for measures of the chemical space based on two","authors_text":"Jiaqi Ma, Qiaozhu Mei, Yutong Xie, Ziqiao Xu","cross_cats":["cs.LG"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.CE","submitted_at":"2021-12-22T05:41:50Z","title":"How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2112.12542","kind":"arxiv","version":5},"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":"sha256:5605ee01a18fd2cc881b52590f89550d65b1140ccb42c7fc9ecefc8055e81508","target":"record","created_at":"2026-07-05T05:48:31Z","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":"15f6652de59ac1d17bf043640e670fd5d9f00a93a7f25fae14de6734038411db","cross_cats_sorted":["cs.LG"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.CE","submitted_at":"2021-12-22T05:41:50Z","title_canon_sha256":"eedd7cd50d724257d2d631e250ceea325d591041bbeb48c34e6cc8a460f59fdc"},"schema_version":"1.0","source":{"id":"2112.12542","kind":"arxiv","version":5}},"canonical_sha256":"8aeff588023519202bb6a85adb8dc961db9c63e60bb85949cd21a4e6e5606273","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"8aeff588023519202bb6a85adb8dc961db9c63e60bb85949cd21a4e6e5606273","first_computed_at":"2026-07-05T05:48:31.793833Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T05:48:31.793833Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"sNQwnlpr2POHnwTdU0frS6PmneYT9LvbTpRpQT+lMgTKLTH1cJ+TyKIz6FxRuc2uOpql/MuKWA+pZR48rnfaCQ==","signature_status":"signed_v1","signed_at":"2026-07-05T05:48:31.794194Z","signed_message":"canonical_sha256_bytes"},"source_id":"2112.12542","source_kind":"arxiv","source_version":5}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:5605ee01a18fd2cc881b52590f89550d65b1140ccb42c7fc9ecefc8055e81508","sha256:1c97b1a23d815318f3d1654e1a9842cb60cce4f03805481519c3bea53f3fecfa"],"state_sha256":"c22bf0aba2e456dc16c2a642cb4be5d29bb0c85998e7e0cfde1793ea7afe250a"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"65e2DwLx1ZjCIqkSMYlhw6EBcuKiVFk7qYULViTr84+cxFqqxk+LMcSXAY8E7W3eeyhZ/q64konFBKDZyNm1Cg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-07-07T04:50:26.679714Z","bundle_sha256":"502d1f9926c589d3579cd5826794d4301e490698179a2a1432c48df4f97b3355"}}