{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2022:UUNXCCJ5NXKWHP7WAWVPQUMOYP","short_pith_number":"pith:UUNXCCJ5","canonical_record":{"source":{"id":"2203.00526","kind":"arxiv","version":3},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-03-01T15:12:05Z","cross_cats_sorted":["q-bio.BM"],"title_canon_sha256":"ec14f76d19db9c6e36e0d22416e4a992920795d07e6dcc4ab51360276fd7be34","abstract_canon_sha256":"7d7a713ff2438241d33515a44aecafa5e6781c289f5691e517cfff8246dad5a4"},"schema_version":"1.0"},"canonical_sha256":"a51b71093d6dd563bff605aaf8518ec3e000eb7865f61365e676cd7f968d3c30","source":{"kind":"arxiv","id":"2203.00526","version":3},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2203.00526","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"arxiv_version","alias_value":"2203.00526v3","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2203.00526","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"pith_short_12","alias_value":"UUNXCCJ5NXKW","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"pith_short_16","alias_value":"UUNXCCJ5NXKWHP7W","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"pith_short_8","alias_value":"UUNXCCJ5","created_at":"2026-07-05T08:54:35Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2022:UUNXCCJ5NXKWHP7WAWVPQUMOYP","target":"record","payload":{"canonical_record":{"source":{"id":"2203.00526","kind":"arxiv","version":3},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-03-01T15:12:05Z","cross_cats_sorted":["q-bio.BM"],"title_canon_sha256":"ec14f76d19db9c6e36e0d22416e4a992920795d07e6dcc4ab51360276fd7be34","abstract_canon_sha256":"7d7a713ff2438241d33515a44aecafa5e6781c289f5691e517cfff8246dad5a4"},"schema_version":"1.0"},"canonical_sha256":"a51b71093d6dd563bff605aaf8518ec3e000eb7865f61365e676cd7f968d3c30","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T08:54:35.171061Z","signature_b64":"DFE593sgNK7q9OwKkbgGnDrE4WAH6vUu1B5vnh9NJKhszpNuce0lqLxJvTgnCYX+1vWNKzWjwmGFH3OluzXDBw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"a51b71093d6dd563bff605aaf8518ec3e000eb7865f61365e676cd7f968d3c30","last_reissued_at":"2026-07-05T08:54:35.170635Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T08:54:35.170635Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2203.00526","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":"2026-07-05T08:54:35Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"4KMCBtNuzdgNh9XnRYqvQlKy1KPKE9ZoABoCpNL/rlMIfMkF2gRbT44tBYtz11jKec5xJyWyA2H2tasSnMJrBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-07T18:37:21.622365Z"},"content_sha256":"a1156dd5d50caaa5afa516e5abe17d99aa0d91e30a1f1a96b011232feb6168f4","schema_version":"1.0","event_id":"sha256:a1156dd5d50caaa5afa516e5abe17d99aa0d91e30a1f1a96b011232feb6168f4"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2022:UUNXCCJ5NXKWHP7WAWVPQUMOYP","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Multi-Objective Latent Space Optimization of Generative Molecular Design Models","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["q-bio.BM"],"primary_cat":"cs.LG","authors_text":"A N M Nafiz Abeer, Byung-Jun Yoon, Francis J. Alexander, M Ryan Weil, Nathan Urban","submitted_at":"2022-03-01T15:12:05Z","abstract_excerpt":"Molecular design based on generative models, such as variational autoencoders (VAEs), has become increasingly popular in recent years due to its efficiency for exploring high-dimensional molecular space to identify molecules with desired properties. While the efficacy of the initial model strongly depends on the training data, the sampling efficiency of the model for suggesting novel molecules with enhanced properties can be further enhanced via latent space optimization. In this paper, we propose a multi-objective latent space optimization (LSO) method that can significantly enhance the perfo"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2203.00526","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/2203.00526/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":"2026-07-05T08:54:35Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"n751vfnc26vh5Xy1kmC/yt3PdRbzwaV7Zld8x3A6wVDJArfAZ2l0qEpiIRX+JHh8RZRIdhP4VmppViu9anGmAw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-07T18:37:21.624693Z"},"content_sha256":"8664ed4797f87df4d7e7abc894c91bdafb103b56571c61fa8d75c3a062a8461b","schema_version":"1.0","event_id":"sha256:8664ed4797f87df4d7e7abc894c91bdafb103b56571c61fa8d75c3a062a8461b"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/UUNXCCJ5NXKWHP7WAWVPQUMOYP/bundle.json","state_url":"https://pith.science/pith/UUNXCCJ5NXKWHP7WAWVPQUMOYP/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/UUNXCCJ5NXKWHP7WAWVPQUMOYP/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":"2026-08-07T18:37:21Z","links":{"resolver":"https://pith.science/pith/UUNXCCJ5NXKWHP7WAWVPQUMOYP","bundle":"https://pith.science/pith/UUNXCCJ5NXKWHP7WAWVPQUMOYP/bundle.json","state":"https://pith.science/pith/UUNXCCJ5NXKWHP7WAWVPQUMOYP/state.json","well_known_bundle":"https://pith.science/.well-known/pith/UUNXCCJ5NXKWHP7WAWVPQUMOYP/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2022:UUNXCCJ5NXKWHP7WAWVPQUMOYP","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":"7d7a713ff2438241d33515a44aecafa5e6781c289f5691e517cfff8246dad5a4","cross_cats_sorted":["q-bio.BM"],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-03-01T15:12:05Z","title_canon_sha256":"ec14f76d19db9c6e36e0d22416e4a992920795d07e6dcc4ab51360276fd7be34"},"schema_version":"1.0","source":{"id":"2203.00526","kind":"arxiv","version":3}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2203.00526","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"arxiv_version","alias_value":"2203.00526v3","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2203.00526","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"pith_short_12","alias_value":"UUNXCCJ5NXKW","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"pith_short_16","alias_value":"UUNXCCJ5NXKWHP7W","created_at":"2026-07-05T08:54:35Z"},{"alias_kind":"pith_short_8","alias_value":"UUNXCCJ5","created_at":"2026-07-05T08:54:35Z"}],"graph_snapshots":[{"event_id":"sha256:8664ed4797f87df4d7e7abc894c91bdafb103b56571c61fa8d75c3a062a8461b","target":"graph","created_at":"2026-07-05T08:54:35Z","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/2203.00526/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Molecular design based on generative models, such as variational autoencoders (VAEs), has become increasingly popular in recent years due to its efficiency for exploring high-dimensional molecular space to identify molecules with desired properties. While the efficacy of the initial model strongly depends on the training data, the sampling efficiency of the model for suggesting novel molecules with enhanced properties can be further enhanced via latent space optimization. In this paper, we propose a multi-objective latent space optimization (LSO) method that can significantly enhance the perfo","authors_text":"A N M Nafiz Abeer, Byung-Jun Yoon, Francis J. Alexander, M Ryan Weil, Nathan Urban","cross_cats":["q-bio.BM"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-03-01T15:12:05Z","title":"Multi-Objective Latent Space Optimization of Generative Molecular Design Models"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2203.00526","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:a1156dd5d50caaa5afa516e5abe17d99aa0d91e30a1f1a96b011232feb6168f4","target":"record","created_at":"2026-07-05T08:54:35Z","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":"7d7a713ff2438241d33515a44aecafa5e6781c289f5691e517cfff8246dad5a4","cross_cats_sorted":["q-bio.BM"],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"cs.LG","submitted_at":"2022-03-01T15:12:05Z","title_canon_sha256":"ec14f76d19db9c6e36e0d22416e4a992920795d07e6dcc4ab51360276fd7be34"},"schema_version":"1.0","source":{"id":"2203.00526","kind":"arxiv","version":3}},"canonical_sha256":"a51b71093d6dd563bff605aaf8518ec3e000eb7865f61365e676cd7f968d3c30","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"a51b71093d6dd563bff605aaf8518ec3e000eb7865f61365e676cd7f968d3c30","first_computed_at":"2026-07-05T08:54:35.170635Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T08:54:35.170635Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"DFE593sgNK7q9OwKkbgGnDrE4WAH6vUu1B5vnh9NJKhszpNuce0lqLxJvTgnCYX+1vWNKzWjwmGFH3OluzXDBw==","signature_status":"signed_v1","signed_at":"2026-07-05T08:54:35.171061Z","signed_message":"canonical_sha256_bytes"},"source_id":"2203.00526","source_kind":"arxiv","source_version":3}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:a1156dd5d50caaa5afa516e5abe17d99aa0d91e30a1f1a96b011232feb6168f4","sha256:8664ed4797f87df4d7e7abc894c91bdafb103b56571c61fa8d75c3a062a8461b"],"state_sha256":"cf3aeeef56766280b9afe7ac59ecfbc4d0ffb15022e7be5d2d8c52f74a5ff8e6"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"nf/Crv/E97KKuELUQ+0K2OI9pCZwULionyKO8vHHkvbVSVOc2z+ePh3OB7fIVgPKe2UEmHawMVVnZLhs3AeuAA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-07T18:37:21.632575Z","bundle_sha256":"8b12310349d10c7bff86109e872320bec00c69e1ccc39801dc811661c45da2ec"}}