{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2021:SHDZBEBZMCPYKXQPEJAMY33RMN","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":"71c21990f679214d2978fa092969904855a9e7fb1cb597c5e52ed52ed4ce7d3b","cross_cats_sorted":["cs.AI","q-bio.QM"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-01-28T09:47:23Z","title_canon_sha256":"c713f3feb4dfb1a67ba90d24b373efc04daf961aafe0cccbcf18caee3a002f7d"},"schema_version":"1.0","source":{"id":"2101.11890","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2101.11890","created_at":"2026-07-05T02:10:41Z"},{"alias_kind":"arxiv_version","alias_value":"2101.11890v2","created_at":"2026-07-05T02:10:41Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2101.11890","created_at":"2026-07-05T02:10:41Z"},{"alias_kind":"pith_short_12","alias_value":"SHDZBEBZMCPY","created_at":"2026-07-05T02:10:41Z"},{"alias_kind":"pith_short_16","alias_value":"SHDZBEBZMCPYKXQP","created_at":"2026-07-05T02:10:41Z"},{"alias_kind":"pith_short_8","alias_value":"SHDZBEBZ","created_at":"2026-07-05T02:10:41Z"}],"graph_snapshots":[{"event_id":"sha256:4ff0b21b4341aeb7da0aadcc0184ae4644f58d16ca9d01386adb62918cbbaf71","target":"graph","created_at":"2026-07-05T02:10:41Z","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/2101.11890/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"With the goal of designing novel inhibitors for SARS-CoV-1 and SARS-CoV-2, we propose the general molecule optimization framework, Molecular Neural Assay Search (MONAS), consisting of three components: a property predictor which identifies molecules with specific desirable properties, an energy model which approximates the statistical similarity of a given molecule to known training molecules, and a molecule search method. In this work, these components are instantiated with graph neural networks (GNNs), Deep Energy Estimator Networks (DEEN) and Monte Carlo tree search (MCTS), respectively. Th","authors_text":"Faustino Gomez, Jonathan Masci, Saeed Saremi, Timothy Atkinson","cross_cats":["cs.AI","q-bio.QM"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-01-28T09:47:23Z","title":"Automatic design of novel potential 3CL$^{\\text{pro}}$ and PL$^{\\text{pro}}$ inhibitors"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2101.11890","kind":"arxiv","version":2},"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":"sha256:80f63689dd2fed80d73ce0c182e46b158590bc4e460ca50306b5130beb36b838","target":"record","created_at":"2026-07-05T02:10:41Z","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":"71c21990f679214d2978fa092969904855a9e7fb1cb597c5e52ed52ed4ce7d3b","cross_cats_sorted":["cs.AI","q-bio.QM"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-01-28T09:47:23Z","title_canon_sha256":"c713f3feb4dfb1a67ba90d24b373efc04daf961aafe0cccbcf18caee3a002f7d"},"schema_version":"1.0","source":{"id":"2101.11890","kind":"arxiv","version":2}},"canonical_sha256":"91c7909039609f855e0f2240cc6f71634af0d31e2ff6bf9238f6be8819f5179b","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"91c7909039609f855e0f2240cc6f71634af0d31e2ff6bf9238f6be8819f5179b","first_computed_at":"2026-07-05T02:10:41.942775Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T02:10:41.942775Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"s8AzKbMxs4EzWsD1oE+BBFhHv6puaNYPr5Q0qr+zCTFj+OluDBG9onGO8qys29Aj9k7+gCaZu8aDN8yTToEoCw==","signature_status":"signed_v1","signed_at":"2026-07-05T02:10:41.943183Z","signed_message":"canonical_sha256_bytes"},"source_id":"2101.11890","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:80f63689dd2fed80d73ce0c182e46b158590bc4e460ca50306b5130beb36b838","sha256:4ff0b21b4341aeb7da0aadcc0184ae4644f58d16ca9d01386adb62918cbbaf71"],"state_sha256":"1a32e363473dd4b21aeb617fa033aaaa65ba18b2b72f8a5740a44f5d6bee9c08"}