{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2022:4LWAUF3DEZGCKTS7UTCTLCAGS7","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":"e50c32eb2592d6da1d46cd3615c91e4353edcf1fe08c0dbfc190b20763672585","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-04T19:36:02Z","title_canon_sha256":"131275bcd69480b9d7edffc28ff32009be93180a839266420d5505ca4767bbb1"},"schema_version":"1.0","source":{"id":"2211.02720","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2211.02720","created_at":"2026-07-05T05:13:20Z"},{"alias_kind":"arxiv_version","alias_value":"2211.02720v1","created_at":"2026-07-05T05:13:20Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2211.02720","created_at":"2026-07-05T05:13:20Z"},{"alias_kind":"pith_short_12","alias_value":"4LWAUF3DEZGC","created_at":"2026-07-05T05:13:20Z"},{"alias_kind":"pith_short_16","alias_value":"4LWAUF3DEZGCKTS7","created_at":"2026-07-05T05:13:20Z"},{"alias_kind":"pith_short_8","alias_value":"4LWAUF3D","created_at":"2026-07-05T05:13:20Z"}],"graph_snapshots":[{"event_id":"sha256:554d1267e616a7b159a42700fd91b7634d4f6f1887b1d5d10a166bcba590b039","target":"graph","created_at":"2026-07-05T05:13:20Z","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/2211.02720/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical docking, is a standard in-silico scoring technique that estimates the binding affinity of molecules with a specific protein target. Recently, however, as the number of virtual molecules available to test has rapidly grown, these classical docking algorithms have created a significant computational bottleneck. We address this problem by introducing Deep Surrogate D","authors_text":"Arvind Ramanathan, Austin Clyde, Filippo Simini, Ryien Hosseini","cross_cats":[],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-04T19:36:02Z","title":"Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2211.02720","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:e0753f857f98caa6193557cb1bdaa1d5de8c363ab630303c1dc0f0efd8d633b1","target":"record","created_at":"2026-07-05T05:13:20Z","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":"e50c32eb2592d6da1d46cd3615c91e4353edcf1fe08c0dbfc190b20763672585","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-11-04T19:36:02Z","title_canon_sha256":"131275bcd69480b9d7edffc28ff32009be93180a839266420d5505ca4767bbb1"},"schema_version":"1.0","source":{"id":"2211.02720","kind":"arxiv","version":1}},"canonical_sha256":"e2ec0a1763264c254e5fa4c535880697da0188cd4a50d93a629d770367598e28","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"e2ec0a1763264c254e5fa4c535880697da0188cd4a50d93a629d770367598e28","first_computed_at":"2026-07-05T05:13:20.937829Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T05:13:20.937829Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"YUTSO+IvN1RpVr3fbeuXJhKWpSoXs8wxvYuSFf3AlKB7uDFTbfgdJ9EwSQCSy6IyArKIAvytl80wJDD6z7LODQ==","signature_status":"signed_v1","signed_at":"2026-07-05T05:13:20.938369Z","signed_message":"canonical_sha256_bytes"},"source_id":"2211.02720","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:e0753f857f98caa6193557cb1bdaa1d5de8c363ab630303c1dc0f0efd8d633b1","sha256:554d1267e616a7b159a42700fd91b7634d4f6f1887b1d5d10a166bcba590b039"],"state_sha256":"3c1fdde0fd817598bce64a7797c8bcd1cad7e066b51dd9290e4922e5d574df92"}