{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2025:UA7O3RBYY4Q2PN3RTF3RRMAE2Y","short_pith_number":"pith:UA7O3RBY","canonical_record":{"source":{"id":"2501.09103","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-01-15T19:42:18Z","cross_cats_sorted":[],"title_canon_sha256":"796c0a76a540fecd45f3c57e76d1a55094ca2b8ab12ff11bd9550eb551be06b3","abstract_canon_sha256":"626e82def51484414a80924832cd47fcb1ff09f99c588d2b2a0d789f947cdce9"},"schema_version":"1.0"},"canonical_sha256":"a03eedc438c721a7b771997718b004d62cab87d10a47723d6b234c0b0a8ba2f9","source":{"kind":"arxiv","id":"2501.09103","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2501.09103","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"arxiv_version","alias_value":"2501.09103v1","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2501.09103","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"pith_short_12","alias_value":"UA7O3RBYY4Q2","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"pith_short_16","alias_value":"UA7O3RBYY4Q2PN3R","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"pith_short_8","alias_value":"UA7O3RBY","created_at":"2026-07-05T10:01:41Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2025:UA7O3RBYY4Q2PN3RTF3RRMAE2Y","target":"record","payload":{"canonical_record":{"source":{"id":"2501.09103","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-01-15T19:42:18Z","cross_cats_sorted":[],"title_canon_sha256":"796c0a76a540fecd45f3c57e76d1a55094ca2b8ab12ff11bd9550eb551be06b3","abstract_canon_sha256":"626e82def51484414a80924832cd47fcb1ff09f99c588d2b2a0d789f947cdce9"},"schema_version":"1.0"},"canonical_sha256":"a03eedc438c721a7b771997718b004d62cab87d10a47723d6b234c0b0a8ba2f9","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T10:01:41.742984Z","signature_b64":"po9wE4P6H0UnHVuPlPNGdc9GfLgNQawZerkTj17rBSs1lxqXu7NWeyfHZjP2vUnaTi3sYS2p9Qq0Cz4IEIbMBg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"a03eedc438c721a7b771997718b004d62cab87d10a47723d6b234c0b0a8ba2f9","last_reissued_at":"2026-07-05T10:01:41.742492Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T10:01:41.742492Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2501.09103","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":"2026-07-05T10:01:41Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"YWTERYg5waJkI/kQCyrZksp4EYPBaQnIUBbvgRz/IFkFZ9dJTIHs2XK9GnhfHvQ8TUnk9CXvoZBnTQnELaCtDA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-07T06:52:35.243246Z"},"content_sha256":"7017e7fdefadfb0844093e5ec8aebfbedbf80e6658f97c4b6efe1e3e0c980dce","schema_version":"1.0","event_id":"sha256:7017e7fdefadfb0844093e5ec8aebfbedbf80e6658f97c4b6efe1e3e0c980dce"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2025:UA7O3RBYY4Q2PN3RTF3RRMAE2Y","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cs.LG","authors_text":"Bharath Sathappan, Colin A. Grambow, Ewan Wallace, Kangway V. Chuang, Karina Zadorozhny, Vishnu Sresht","submitted_at":"2025-01-15T19:42:18Z","abstract_excerpt":"Accurate prediction of molecular activities is crucial for efficient drug discovery, yet remains challenging due to limited and noisy datasets. We introduce Similarity-Quantized Relative Learning (SQRL), a learning framework that reformulates molecular activity prediction as relative difference learning between structurally similar pairs of compounds. SQRL uses precomputed molecular similarities to enhance training of graph neural networks and other architectures, and significantly improves accuracy and generalization in low-data regimes common in drug discovery. We demonstrate its broad appli"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2501.09103","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/2501.09103/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":"2026-07-05T10:01:41Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"T2ydzzAmXFvaKDlOrME78165stBrmAr/PcTDlFtr9CuW5oW3gBOeuGyiOlkcNfzpOEZ5E/0K3T40dzptaUaaCQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-07T06:52:35.243644Z"},"content_sha256":"3e99a7250190bbe29a643b7950b62d1f6c630528d65f9436254bb2d68e7462d4","schema_version":"1.0","event_id":"sha256:3e99a7250190bbe29a643b7950b62d1f6c630528d65f9436254bb2d68e7462d4"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/UA7O3RBYY4Q2PN3RTF3RRMAE2Y/bundle.json","state_url":"https://pith.science/pith/UA7O3RBYY4Q2PN3RTF3RRMAE2Y/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/UA7O3RBYY4Q2PN3RTF3RRMAE2Y/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":"2026-07-07T06:52:35Z","links":{"resolver":"https://pith.science/pith/UA7O3RBYY4Q2PN3RTF3RRMAE2Y","bundle":"https://pith.science/pith/UA7O3RBYY4Q2PN3RTF3RRMAE2Y/bundle.json","state":"https://pith.science/pith/UA7O3RBYY4Q2PN3RTF3RRMAE2Y/state.json","well_known_bundle":"https://pith.science/.well-known/pith/UA7O3RBYY4Q2PN3RTF3RRMAE2Y/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:UA7O3RBYY4Q2PN3RTF3RRMAE2Y","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":"626e82def51484414a80924832cd47fcb1ff09f99c588d2b2a0d789f947cdce9","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-01-15T19:42:18Z","title_canon_sha256":"796c0a76a540fecd45f3c57e76d1a55094ca2b8ab12ff11bd9550eb551be06b3"},"schema_version":"1.0","source":{"id":"2501.09103","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2501.09103","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"arxiv_version","alias_value":"2501.09103v1","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2501.09103","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"pith_short_12","alias_value":"UA7O3RBYY4Q2","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"pith_short_16","alias_value":"UA7O3RBYY4Q2PN3R","created_at":"2026-07-05T10:01:41Z"},{"alias_kind":"pith_short_8","alias_value":"UA7O3RBY","created_at":"2026-07-05T10:01:41Z"}],"graph_snapshots":[{"event_id":"sha256:3e99a7250190bbe29a643b7950b62d1f6c630528d65f9436254bb2d68e7462d4","target":"graph","created_at":"2026-07-05T10:01:41Z","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/2501.09103/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Accurate prediction of molecular activities is crucial for efficient drug discovery, yet remains challenging due to limited and noisy datasets. We introduce Similarity-Quantized Relative Learning (SQRL), a learning framework that reformulates molecular activity prediction as relative difference learning between structurally similar pairs of compounds. SQRL uses precomputed molecular similarities to enhance training of graph neural networks and other architectures, and significantly improves accuracy and generalization in low-data regimes common in drug discovery. We demonstrate its broad appli","authors_text":"Bharath Sathappan, Colin A. Grambow, Ewan Wallace, Kangway V. Chuang, Karina Zadorozhny, Vishnu Sresht","cross_cats":[],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-01-15T19:42:18Z","title":"Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2501.09103","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":"sha256:7017e7fdefadfb0844093e5ec8aebfbedbf80e6658f97c4b6efe1e3e0c980dce","target":"record","created_at":"2026-07-05T10:01:41Z","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":"626e82def51484414a80924832cd47fcb1ff09f99c588d2b2a0d789f947cdce9","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-01-15T19:42:18Z","title_canon_sha256":"796c0a76a540fecd45f3c57e76d1a55094ca2b8ab12ff11bd9550eb551be06b3"},"schema_version":"1.0","source":{"id":"2501.09103","kind":"arxiv","version":1}},"canonical_sha256":"a03eedc438c721a7b771997718b004d62cab87d10a47723d6b234c0b0a8ba2f9","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"a03eedc438c721a7b771997718b004d62cab87d10a47723d6b234c0b0a8ba2f9","first_computed_at":"2026-07-05T10:01:41.742492Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T10:01:41.742492Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"po9wE4P6H0UnHVuPlPNGdc9GfLgNQawZerkTj17rBSs1lxqXu7NWeyfHZjP2vUnaTi3sYS2p9Qq0Cz4IEIbMBg==","signature_status":"signed_v1","signed_at":"2026-07-05T10:01:41.742984Z","signed_message":"canonical_sha256_bytes"},"source_id":"2501.09103","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:7017e7fdefadfb0844093e5ec8aebfbedbf80e6658f97c4b6efe1e3e0c980dce","sha256:3e99a7250190bbe29a643b7950b62d1f6c630528d65f9436254bb2d68e7462d4"],"state_sha256":"2ce8792140937de3f6e6edfb12cc7e6481574bd80a800e59ab5ca17a4862df3a"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"DDEk6ED26eKqn+u6Lnu0llXqXipKP33YTcZ4fyxmu/QIK4iem2BlEoFdBmApwQ1opbsCqsy8nAV1m5dhQEORCA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-07-07T06:52:35.245542Z","bundle_sha256":"6f6abc9bd12d49e051aa7f702fd794f3422076de1ff04d1eccd6037328ff04b4"}}