{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2019:ZDKNO67PVCTJPH5JXYSJAVGSXH","short_pith_number":"pith:ZDKNO67P","canonical_record":{"source":{"id":"1910.13325","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.data-an","submitted_at":"2019-10-21T18:35:13Z","cross_cats_sorted":["cond-mat.mtrl-sci","cs.LG","physics.app-ph","physics.comp-ph","stat.ML"],"title_canon_sha256":"7446ec452cf87de0af79431d2a9fbc74c6b4b3431c190215f05d8281e207d7be","abstract_canon_sha256":"4520daccbdea5f39e764848e0094f272424f65a7a768e5feaa72ab6ca016fca0"},"schema_version":"1.0"},"canonical_sha256":"c8d4d77befa8a6979fa9be249054d2b9cfc4c4682983d1281fc1bb21491992de","source":{"kind":"arxiv","id":"1910.13325","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1910.13325","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"arxiv_version","alias_value":"1910.13325v2","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1910.13325","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"pith_short_12","alias_value":"ZDKNO67PVCTJ","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"pith_short_16","alias_value":"ZDKNO67PVCTJPH5J","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"pith_short_8","alias_value":"ZDKNO67P","created_at":"2026-07-05T00:15:51Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2019:ZDKNO67PVCTJPH5JXYSJAVGSXH","target":"record","payload":{"canonical_record":{"source":{"id":"1910.13325","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.data-an","submitted_at":"2019-10-21T18:35:13Z","cross_cats_sorted":["cond-mat.mtrl-sci","cs.LG","physics.app-ph","physics.comp-ph","stat.ML"],"title_canon_sha256":"7446ec452cf87de0af79431d2a9fbc74c6b4b3431c190215f05d8281e207d7be","abstract_canon_sha256":"4520daccbdea5f39e764848e0094f272424f65a7a768e5feaa72ab6ca016fca0"},"schema_version":"1.0"},"canonical_sha256":"c8d4d77befa8a6979fa9be249054d2b9cfc4c4682983d1281fc1bb21491992de","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T00:15:51.842399Z","signature_b64":"4BGftSJ6qfpkTshAPUhvkSftu7U8JVGGMV3D+o0hciN7zSymrw2NwYddOCoyP0AqLzKeIJtn7UncKNKpRzxpDw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"c8d4d77befa8a6979fa9be249054d2b9cfc4c4682983d1281fc1bb21491992de","last_reissued_at":"2026-07-05T00:15:51.841937Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T00:15:51.841937Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1910.13325","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T00:15:51Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Fy+foQtD4M2837ker62xBR53W4ox7mFfVYbz7ZB2775lnWNwvYLpqOzAYLgaa2iHCll8wbtfl2MPAZMRxtcdBw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-28T05:09:36.395292Z"},"content_sha256":"ecd4da491131423da946711bb9d88d76df83087b36d5de64697e75f9059bee18","schema_version":"1.0","event_id":"sha256:ecd4da491131423da946711bb9d88d76df83087b36d5de64697e75f9059bee18"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2019:ZDKNO67PVCTJPH5JXYSJAVGSXH","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Fragment Graphical Variational AutoEncoding for Screening Molecules with Small Data","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","cs.LG","physics.app-ph","physics.comp-ph","stat.ML"],"primary_cat":"physics.data-an","authors_text":"Christian B. Nielsen, Dimitrios Simatos, Gareth Conduit, Guillaume Schweicher, Henning Sirringhaus, Iain McCulloch, Ian E. Jacobs, Ivan Dimov, Iyad Nasrallah, John Armitage, Leszek J. Spalek, Lorena Mara\\~n\\'on, Malgorzata Nguyen, Mark Nikolka","submitted_at":"2019-10-21T18:35:13Z","abstract_excerpt":"In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models are trained on big theoretical datasets or experimental indicators of molecular suitability that are either publicly available or inexpensive to acquire. These approaches produce a set of candidate molecules which have to be ranked using limited experimental data or expert knowledge. Under the assumption that structure is related to functionality, here we use"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1910.13325","kind":"arxiv","version":2},"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/1910.13325/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":"2026-07-05T00:15:51Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Hv++gkaJkiuxwKqNffPwGa0Nr9WBFS2XR9IQ91H5IKgmOLzJRcRidlezMfDXu7XwVZY/okAFolFDCHPuZ7MiDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-28T05:09:36.395695Z"},"content_sha256":"1d2a18c6265c07da3ff0b8463127d57fc6dd5b13a69d5a9a114458edef44e93f","schema_version":"1.0","event_id":"sha256:1d2a18c6265c07da3ff0b8463127d57fc6dd5b13a69d5a9a114458edef44e93f"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/ZDKNO67PVCTJPH5JXYSJAVGSXH/bundle.json","state_url":"https://pith.science/pith/ZDKNO67PVCTJPH5JXYSJAVGSXH/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/ZDKNO67PVCTJPH5JXYSJAVGSXH/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":"2026-07-28T05:09:36Z","links":{"resolver":"https://pith.science/pith/ZDKNO67PVCTJPH5JXYSJAVGSXH","bundle":"https://pith.science/pith/ZDKNO67PVCTJPH5JXYSJAVGSXH/bundle.json","state":"https://pith.science/pith/ZDKNO67PVCTJPH5JXYSJAVGSXH/state.json","well_known_bundle":"https://pith.science/.well-known/pith/ZDKNO67PVCTJPH5JXYSJAVGSXH/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2019:ZDKNO67PVCTJPH5JXYSJAVGSXH","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":"4520daccbdea5f39e764848e0094f272424f65a7a768e5feaa72ab6ca016fca0","cross_cats_sorted":["cond-mat.mtrl-sci","cs.LG","physics.app-ph","physics.comp-ph","stat.ML"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.data-an","submitted_at":"2019-10-21T18:35:13Z","title_canon_sha256":"7446ec452cf87de0af79431d2a9fbc74c6b4b3431c190215f05d8281e207d7be"},"schema_version":"1.0","source":{"id":"1910.13325","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1910.13325","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"arxiv_version","alias_value":"1910.13325v2","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1910.13325","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"pith_short_12","alias_value":"ZDKNO67PVCTJ","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"pith_short_16","alias_value":"ZDKNO67PVCTJPH5J","created_at":"2026-07-05T00:15:51Z"},{"alias_kind":"pith_short_8","alias_value":"ZDKNO67P","created_at":"2026-07-05T00:15:51Z"}],"graph_snapshots":[{"event_id":"sha256:1d2a18c6265c07da3ff0b8463127d57fc6dd5b13a69d5a9a114458edef44e93f","target":"graph","created_at":"2026-07-05T00:15:51Z","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/1910.13325/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models are trained on big theoretical datasets or experimental indicators of molecular suitability that are either publicly available or inexpensive to acquire. These approaches produce a set of candidate molecules which have to be ranked using limited experimental data or expert knowledge. Under the assumption that structure is related to functionality, here we use","authors_text":"Christian B. Nielsen, Dimitrios Simatos, Gareth Conduit, Guillaume Schweicher, Henning Sirringhaus, Iain McCulloch, Ian E. Jacobs, Ivan Dimov, Iyad Nasrallah, John Armitage, Leszek J. Spalek, Lorena Mara\\~n\\'on, Malgorzata Nguyen, Mark Nikolka","cross_cats":["cond-mat.mtrl-sci","cs.LG","physics.app-ph","physics.comp-ph","stat.ML"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.data-an","submitted_at":"2019-10-21T18:35:13Z","title":"Fragment Graphical Variational AutoEncoding for Screening Molecules with Small Data"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1910.13325","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:ecd4da491131423da946711bb9d88d76df83087b36d5de64697e75f9059bee18","target":"record","created_at":"2026-07-05T00:15:51Z","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":"4520daccbdea5f39e764848e0094f272424f65a7a768e5feaa72ab6ca016fca0","cross_cats_sorted":["cond-mat.mtrl-sci","cs.LG","physics.app-ph","physics.comp-ph","stat.ML"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.data-an","submitted_at":"2019-10-21T18:35:13Z","title_canon_sha256":"7446ec452cf87de0af79431d2a9fbc74c6b4b3431c190215f05d8281e207d7be"},"schema_version":"1.0","source":{"id":"1910.13325","kind":"arxiv","version":2}},"canonical_sha256":"c8d4d77befa8a6979fa9be249054d2b9cfc4c4682983d1281fc1bb21491992de","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"c8d4d77befa8a6979fa9be249054d2b9cfc4c4682983d1281fc1bb21491992de","first_computed_at":"2026-07-05T00:15:51.841937Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T00:15:51.841937Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"4BGftSJ6qfpkTshAPUhvkSftu7U8JVGGMV3D+o0hciN7zSymrw2NwYddOCoyP0AqLzKeIJtn7UncKNKpRzxpDw==","signature_status":"signed_v1","signed_at":"2026-07-05T00:15:51.842399Z","signed_message":"canonical_sha256_bytes"},"source_id":"1910.13325","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:ecd4da491131423da946711bb9d88d76df83087b36d5de64697e75f9059bee18","sha256:1d2a18c6265c07da3ff0b8463127d57fc6dd5b13a69d5a9a114458edef44e93f"],"state_sha256":"60be4d5af396894f51e4978c4afe1be637c5548a855206562f59310d6c4a989a"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"ZkBmI75XH6gp1qo1RuXQXg9nYCtQtXGJ/LrM1rNTDPVowWRJzsNZVKAVY5U4gs4YsaXHAwngVCZooWmY35O8AQ==","signed_message":"bundle_sha256_bytes","signed_at":"2026-07-28T05:09:36.398216Z","bundle_sha256":"ede30c58a78e99ed0d392fdf7b2e793a013369f62a699fe779dbb4c5a82354e1"}}