{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2021:DV4IOQ6LN5H5UZFVC4UCFVM7GG","short_pith_number":"pith:DV4IOQ6L","canonical_record":{"source":{"id":"2104.04547","kind":"arxiv","version":3},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.LG","submitted_at":"2021-04-09T18:18:26Z","cross_cats_sorted":["q-bio.BM"],"title_canon_sha256":"4a9c24d8511acbd22091d9a941906f43d3ecff89aff713ba70aa48b1e9a40a31","abstract_canon_sha256":"666fe02c53edd4589b8ee6eacef4d33ba67c53b294bb683e3f948c0e00cdab4b"},"schema_version":"1.0"},"canonical_sha256":"1d788743cb6f4fda64b5172822d59f31be7b306555c15454450d290caa1c758f","source":{"kind":"arxiv","id":"2104.04547","version":3},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2104.04547","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"arxiv_version","alias_value":"2104.04547v3","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2104.04547","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"pith_short_12","alias_value":"DV4IOQ6LN5H5","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"pith_short_16","alias_value":"DV4IOQ6LN5H5UZFV","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"pith_short_8","alias_value":"DV4IOQ6L","created_at":"2026-07-05T02:44:57Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2021:DV4IOQ6LN5H5UZFVC4UCFVM7GG","target":"record","payload":{"canonical_record":{"source":{"id":"2104.04547","kind":"arxiv","version":3},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.LG","submitted_at":"2021-04-09T18:18:26Z","cross_cats_sorted":["q-bio.BM"],"title_canon_sha256":"4a9c24d8511acbd22091d9a941906f43d3ecff89aff713ba70aa48b1e9a40a31","abstract_canon_sha256":"666fe02c53edd4589b8ee6eacef4d33ba67c53b294bb683e3f948c0e00cdab4b"},"schema_version":"1.0"},"canonical_sha256":"1d788743cb6f4fda64b5172822d59f31be7b306555c15454450d290caa1c758f","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T02:44:57.903984Z","signature_b64":"8BZcoHGF/AkKi9q9ELkWBNVC24Wtmh7GWGpVkYCwO8j9qVfLR0d/Rf+0/4asnFomAJqrLQ4rHPgxh/8g4jb3Cw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"1d788743cb6f4fda64b5172822d59f31be7b306555c15454450d290caa1c758f","last_reissued_at":"2026-07-05T02:44:57.903514Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T02:44:57.903514Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2104.04547","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":"2026-07-05T02:44:57Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"LV/5ZEirRBmJU6BVuGx9s4zpIMTXt9MdR8+LpTOF/V6rNeDAgc4vik7qORo/o1BK5N34AISKN/lgwusF4b4lDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-19T23:58:18.200514Z"},"content_sha256":"e2bc7fdc98b76f6957faa1ab02fac73b9533d1fb5252fabd5e394660f3ddc330","schema_version":"1.0","event_id":"sha256:e2bc7fdc98b76f6957faa1ab02fac73b9533d1fb5252fabd5e394660f3ddc330"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2021:DV4IOQ6LN5H5UZFVC4UCFVM7GG","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"High-Throughput Virtual Screening of Small Molecule Inhibitors for SARS-CoV-2 Protein Targets with Deep Fusion Models","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["q-bio.BM"],"primary_cat":"cs.LG","authors_text":"Adam Zemla, Aidan Epstein, Brent Segelke, Brian J. Bennion, Brooke Harmon, Daniel Kirshner, Deepa K. Murugesh, Derek Jones, Dina Weilhammer, Edmond Y. Lau, Edwin A. Saada, Fangqiang Zhu, Felice C. Lightstone, Feliza Bourguet, Garrett A. Stevenson, Hyojin Kim, Jacky Lo, Jonathan E. Allen, Kevin McLoughlin, Magdalena Franco, Marisa W. Torres, Max P. Katz, Maxwell Stefan, Monica Borucki, Oscar A. Negrete, Richard Mosesso, Sergio Wong, Stewart He, Victoria Lao, W. F. Drew Bennett, Xiaohua Zhang, Yue Yang","submitted_at":"2021-04-09T18:18:26Z","abstract_excerpt":"Structure-based Deep Fusion models were recently shown to outperform several physics- and machine learning-based protein-ligand binding affinity prediction methods. As part of a multi-institutional COVID-19 pandemic response, over 500 million small molecules were computationally screened against four protein structures from the novel coronavirus (SARS-CoV-2), which causes COVID-19. Three enhancements to Deep Fusion were made in order to evaluate more than 5 billion docked poses on SARS-CoV-2 protein targets. First, the Deep Fusion concept was refined by formulating the architecture as one, coh"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2104.04547","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/2104.04547/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":"2026-07-05T02:44:57Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"SGqVAdzThY0XHMEs0t3zi1fGr5/7O97q1AmBY6vPgD8tZmw2qDpd4FlKR0p5LQW8TQZfJEH9Sc3rDLmUUup+Bw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-19T23:58:18.200907Z"},"content_sha256":"436539ec620da5b84ad038a30246bbc043a4f0be282341d9e923a77944bf20d9","schema_version":"1.0","event_id":"sha256:436539ec620da5b84ad038a30246bbc043a4f0be282341d9e923a77944bf20d9"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/DV4IOQ6LN5H5UZFVC4UCFVM7GG/bundle.json","state_url":"https://pith.science/pith/DV4IOQ6LN5H5UZFVC4UCFVM7GG/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/DV4IOQ6LN5H5UZFVC4UCFVM7GG/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":"2026-08-19T23:58:18Z","links":{"resolver":"https://pith.science/pith/DV4IOQ6LN5H5UZFVC4UCFVM7GG","bundle":"https://pith.science/pith/DV4IOQ6LN5H5UZFVC4UCFVM7GG/bundle.json","state":"https://pith.science/pith/DV4IOQ6LN5H5UZFVC4UCFVM7GG/state.json","well_known_bundle":"https://pith.science/.well-known/pith/DV4IOQ6LN5H5UZFVC4UCFVM7GG/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2021:DV4IOQ6LN5H5UZFVC4UCFVM7GG","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":"666fe02c53edd4589b8ee6eacef4d33ba67c53b294bb683e3f948c0e00cdab4b","cross_cats_sorted":["q-bio.BM"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.LG","submitted_at":"2021-04-09T18:18:26Z","title_canon_sha256":"4a9c24d8511acbd22091d9a941906f43d3ecff89aff713ba70aa48b1e9a40a31"},"schema_version":"1.0","source":{"id":"2104.04547","kind":"arxiv","version":3}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2104.04547","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"arxiv_version","alias_value":"2104.04547v3","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2104.04547","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"pith_short_12","alias_value":"DV4IOQ6LN5H5","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"pith_short_16","alias_value":"DV4IOQ6LN5H5UZFV","created_at":"2026-07-05T02:44:57Z"},{"alias_kind":"pith_short_8","alias_value":"DV4IOQ6L","created_at":"2026-07-05T02:44:57Z"}],"graph_snapshots":[{"event_id":"sha256:436539ec620da5b84ad038a30246bbc043a4f0be282341d9e923a77944bf20d9","target":"graph","created_at":"2026-07-05T02:44:57Z","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/2104.04547/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Structure-based Deep Fusion models were recently shown to outperform several physics- and machine learning-based protein-ligand binding affinity prediction methods. As part of a multi-institutional COVID-19 pandemic response, over 500 million small molecules were computationally screened against four protein structures from the novel coronavirus (SARS-CoV-2), which causes COVID-19. Three enhancements to Deep Fusion were made in order to evaluate more than 5 billion docked poses on SARS-CoV-2 protein targets. First, the Deep Fusion concept was refined by formulating the architecture as one, coh","authors_text":"Adam Zemla, Aidan Epstein, Brent Segelke, Brian J. Bennion, Brooke Harmon, Daniel Kirshner, Deepa K. Murugesh, Derek Jones, Dina Weilhammer, Edmond Y. Lau, Edwin A. Saada, Fangqiang Zhu, Felice C. Lightstone, Feliza Bourguet, Garrett A. Stevenson, Hyojin Kim, Jacky Lo, Jonathan E. Allen, Kevin McLoughlin, Magdalena Franco, Marisa W. Torres, Max P. Katz, Maxwell Stefan, Monica Borucki, Oscar A. Negrete, Richard Mosesso, Sergio Wong, Stewart He, Victoria Lao, W. F. Drew Bennett, Xiaohua Zhang, Yue Yang","cross_cats":["q-bio.BM"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.LG","submitted_at":"2021-04-09T18:18:26Z","title":"High-Throughput Virtual Screening of Small Molecule Inhibitors for SARS-CoV-2 Protein Targets with Deep Fusion Models"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2104.04547","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:e2bc7fdc98b76f6957faa1ab02fac73b9533d1fb5252fabd5e394660f3ddc330","target":"record","created_at":"2026-07-05T02:44:57Z","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":"666fe02c53edd4589b8ee6eacef4d33ba67c53b294bb683e3f948c0e00cdab4b","cross_cats_sorted":["q-bio.BM"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.LG","submitted_at":"2021-04-09T18:18:26Z","title_canon_sha256":"4a9c24d8511acbd22091d9a941906f43d3ecff89aff713ba70aa48b1e9a40a31"},"schema_version":"1.0","source":{"id":"2104.04547","kind":"arxiv","version":3}},"canonical_sha256":"1d788743cb6f4fda64b5172822d59f31be7b306555c15454450d290caa1c758f","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"1d788743cb6f4fda64b5172822d59f31be7b306555c15454450d290caa1c758f","first_computed_at":"2026-07-05T02:44:57.903514Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T02:44:57.903514Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"8BZcoHGF/AkKi9q9ELkWBNVC24Wtmh7GWGpVkYCwO8j9qVfLR0d/Rf+0/4asnFomAJqrLQ4rHPgxh/8g4jb3Cw==","signature_status":"signed_v1","signed_at":"2026-07-05T02:44:57.903984Z","signed_message":"canonical_sha256_bytes"},"source_id":"2104.04547","source_kind":"arxiv","source_version":3}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:e2bc7fdc98b76f6957faa1ab02fac73b9533d1fb5252fabd5e394660f3ddc330","sha256:436539ec620da5b84ad038a30246bbc043a4f0be282341d9e923a77944bf20d9"],"state_sha256":"40ace9c247e1b968dee7c54a25b65272c58d50e052ff7c12f6fdfaaabf504b0a"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"7YhzfI6MzZLKzK8pEiZyXUh8St4wHe7Ry8EHJtd1BEbcQW7HDWCuFwSGP7jZqu0TzLDNlrjPbSq1slQ5fahdAA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-19T23:58:18.204268Z","bundle_sha256":"d4c371e44c5868f7af232c2d0a7b42bf2bcffa2ceb482231a30391503c7347e6"}}