{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2023:BDPFKH4UC2TKPM3X4NW46BWY5M","short_pith_number":"pith:BDPFKH4U","canonical_record":{"source":{"id":"2306.04123","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.AI","submitted_at":"2023-06-07T03:38:03Z","cross_cats_sorted":["cs.LG"],"title_canon_sha256":"1ad470fad2d915de1c94d24c61596aeb6431278c7c178582ae053192001b3516","abstract_canon_sha256":"2726083bb884cf024ba6c3c02d88968d76f01a461dffff6a9ee88ead5cd0caf8"},"schema_version":"1.0"},"canonical_sha256":"08de551f9416a6a7b377e36dcf06d8eb3ad4941d9d9017feee9225eba99ca6f5","source":{"kind":"arxiv","id":"2306.04123","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2306.04123","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"arxiv_version","alias_value":"2306.04123v1","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2306.04123","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"pith_short_12","alias_value":"BDPFKH4UC2TK","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"pith_short_16","alias_value":"BDPFKH4UC2TKPM3X","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"pith_short_8","alias_value":"BDPFKH4U","created_at":"2026-07-05T06:18:26Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2023:BDPFKH4UC2TKPM3X4NW46BWY5M","target":"record","payload":{"canonical_record":{"source":{"id":"2306.04123","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.AI","submitted_at":"2023-06-07T03:38:03Z","cross_cats_sorted":["cs.LG"],"title_canon_sha256":"1ad470fad2d915de1c94d24c61596aeb6431278c7c178582ae053192001b3516","abstract_canon_sha256":"2726083bb884cf024ba6c3c02d88968d76f01a461dffff6a9ee88ead5cd0caf8"},"schema_version":"1.0"},"canonical_sha256":"08de551f9416a6a7b377e36dcf06d8eb3ad4941d9d9017feee9225eba99ca6f5","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T06:18:26.176222Z","signature_b64":"sNVYF7hHsmStK0fAtyLf+fLkhStx5cweoGFaYLn/8h/D1V9TmZ28t4vvBBWT1hEGiEHg9Xm3Tx9LKoaL2Dj+DA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"08de551f9416a6a7b377e36dcf06d8eb3ad4941d9d9017feee9225eba99ca6f5","last_reissued_at":"2026-07-05T06:18:26.175822Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T06:18:26.175822Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2306.04123","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":"2026-07-05T06:18:26Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"WruEYXd0fBWJluklosGpGX3i4/PxTuHScMjm5Aqr18vVPq6VSTyvixCBkM2/By3PS/XW+9/xmycSL+tJ7fAxAw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-07T07:18:12.470382Z"},"content_sha256":"0ac6c6e2eed22d09d6442203ec31911718889ad233cb058f4e2a0e10e0783fce","schema_version":"1.0","event_id":"sha256:0ac6c6e2eed22d09d6442203ec31911718889ad233cb058f4e2a0e10e0783fce"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2023:BDPFKH4UC2TKPM3X4NW46BWY5M","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Retrosynthesis Prediction with Local Template Retrieval","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.LG"],"primary_cat":"cs.AI","authors_text":"Junliang Guo, Lijun Wu, Rui Yan, Shufang Xie, Tao Qin, Yingce Xia","submitted_at":"2023-06-07T03:38:03Z","abstract_excerpt":"Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce RetroKNN, a local reaction template retrieval method to further boost the performance of template-based systems with non-parametric retrieval. We first build an atom-template store and a bond-template store that contain the local templates in the training data, then retrieve from these templates with a k-nearest-neighbor (KNN) search during inference. The re"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2306.04123","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/2306.04123/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":"2026-07-05T06:18:26Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"1f2BROgJVj+1LfWn7By5vkl0YD9hTb67lsTH5vbt2yUKg/uuwcAtFTh5gsfFJYq7xYzAZuiErqI5Gz2gKzVFDw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-07T07:18:12.471038Z"},"content_sha256":"18aaf08b410210e9b70af622e4de8e105f1e4b1b9af64a093537fadf6d46e3b3","schema_version":"1.0","event_id":"sha256:18aaf08b410210e9b70af622e4de8e105f1e4b1b9af64a093537fadf6d46e3b3"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/BDPFKH4UC2TKPM3X4NW46BWY5M/bundle.json","state_url":"https://pith.science/pith/BDPFKH4UC2TKPM3X4NW46BWY5M/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/BDPFKH4UC2TKPM3X4NW46BWY5M/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":"2026-07-07T07:18:12Z","links":{"resolver":"https://pith.science/pith/BDPFKH4UC2TKPM3X4NW46BWY5M","bundle":"https://pith.science/pith/BDPFKH4UC2TKPM3X4NW46BWY5M/bundle.json","state":"https://pith.science/pith/BDPFKH4UC2TKPM3X4NW46BWY5M/state.json","well_known_bundle":"https://pith.science/.well-known/pith/BDPFKH4UC2TKPM3X4NW46BWY5M/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2023:BDPFKH4UC2TKPM3X4NW46BWY5M","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":"2726083bb884cf024ba6c3c02d88968d76f01a461dffff6a9ee88ead5cd0caf8","cross_cats_sorted":["cs.LG"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.AI","submitted_at":"2023-06-07T03:38:03Z","title_canon_sha256":"1ad470fad2d915de1c94d24c61596aeb6431278c7c178582ae053192001b3516"},"schema_version":"1.0","source":{"id":"2306.04123","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2306.04123","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"arxiv_version","alias_value":"2306.04123v1","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2306.04123","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"pith_short_12","alias_value":"BDPFKH4UC2TK","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"pith_short_16","alias_value":"BDPFKH4UC2TKPM3X","created_at":"2026-07-05T06:18:26Z"},{"alias_kind":"pith_short_8","alias_value":"BDPFKH4U","created_at":"2026-07-05T06:18:26Z"}],"graph_snapshots":[{"event_id":"sha256:18aaf08b410210e9b70af622e4de8e105f1e4b1b9af64a093537fadf6d46e3b3","target":"graph","created_at":"2026-07-05T06:18:26Z","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/2306.04123/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce RetroKNN, a local reaction template retrieval method to further boost the performance of template-based systems with non-parametric retrieval. We first build an atom-template store and a bond-template store that contain the local templates in the training data, then retrieve from these templates with a k-nearest-neighbor (KNN) search during inference. The re","authors_text":"Junliang Guo, Lijun Wu, Rui Yan, Shufang Xie, Tao Qin, Yingce Xia","cross_cats":["cs.LG"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.AI","submitted_at":"2023-06-07T03:38:03Z","title":"Retrosynthesis Prediction with Local Template Retrieval"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2306.04123","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":"sha256:0ac6c6e2eed22d09d6442203ec31911718889ad233cb058f4e2a0e10e0783fce","target":"record","created_at":"2026-07-05T06:18:26Z","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":"2726083bb884cf024ba6c3c02d88968d76f01a461dffff6a9ee88ead5cd0caf8","cross_cats_sorted":["cs.LG"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.AI","submitted_at":"2023-06-07T03:38:03Z","title_canon_sha256":"1ad470fad2d915de1c94d24c61596aeb6431278c7c178582ae053192001b3516"},"schema_version":"1.0","source":{"id":"2306.04123","kind":"arxiv","version":1}},"canonical_sha256":"08de551f9416a6a7b377e36dcf06d8eb3ad4941d9d9017feee9225eba99ca6f5","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"08de551f9416a6a7b377e36dcf06d8eb3ad4941d9d9017feee9225eba99ca6f5","first_computed_at":"2026-07-05T06:18:26.175822Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T06:18:26.175822Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"sNVYF7hHsmStK0fAtyLf+fLkhStx5cweoGFaYLn/8h/D1V9TmZ28t4vvBBWT1hEGiEHg9Xm3Tx9LKoaL2Dj+DA==","signature_status":"signed_v1","signed_at":"2026-07-05T06:18:26.176222Z","signed_message":"canonical_sha256_bytes"},"source_id":"2306.04123","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:0ac6c6e2eed22d09d6442203ec31911718889ad233cb058f4e2a0e10e0783fce","sha256:18aaf08b410210e9b70af622e4de8e105f1e4b1b9af64a093537fadf6d46e3b3"],"state_sha256":"950abb50b9a6d524eb9973977aa05ac1fd43c9e957e81bf162638c3cfe03a766"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"I8X3eUbwxNvS7M8S7EVwWl1IArxOQLwEpDpA+ai9wexQ7JJ3Vj76yGvjkrnKwL1gjeuoM0dOz+HVHhYGz+eUDw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-07-07T07:18:12.474323Z","bundle_sha256":"a2fa5ff5d3e1eb1c4ceffffa18538e4ee29629d45a749cdf264aff65e0a70857"}}