{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2024:4DCCOEFV2J5PT3QA7CHCRQM4IU","short_pith_number":"pith:4DCCOEFV","canonical_record":{"source":{"id":"2407.19089","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.CL","submitted_at":"2024-07-26T21:10:50Z","cross_cats_sorted":["cs.AI"],"title_canon_sha256":"91bcb19d9c08633462b0ad3de71359ea2f0434f6577deae7a380b6d9eb9aec00","abstract_canon_sha256":"cff7791fb0f4d80a087b4e181e2aab8c601eb2783231d5d034524cd4de60477f"},"schema_version":"1.0"},"canonical_sha256":"e0c42710b5d27af9ee00f88e28c19c450125084ecacc5fc5b4d0c2e79f1182e8","source":{"kind":"arxiv","id":"2407.19089","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2407.19089","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"arxiv_version","alias_value":"2407.19089v1","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2407.19089","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"pith_short_12","alias_value":"4DCCOEFV2J5P","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"pith_short_16","alias_value":"4DCCOEFV2J5PT3QA","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"pith_short_8","alias_value":"4DCCOEFV","created_at":"2026-07-05T08:49:13Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2024:4DCCOEFV2J5PT3QA7CHCRQM4IU","target":"record","payload":{"canonical_record":{"source":{"id":"2407.19089","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.CL","submitted_at":"2024-07-26T21:10:50Z","cross_cats_sorted":["cs.AI"],"title_canon_sha256":"91bcb19d9c08633462b0ad3de71359ea2f0434f6577deae7a380b6d9eb9aec00","abstract_canon_sha256":"cff7791fb0f4d80a087b4e181e2aab8c601eb2783231d5d034524cd4de60477f"},"schema_version":"1.0"},"canonical_sha256":"e0c42710b5d27af9ee00f88e28c19c450125084ecacc5fc5b4d0c2e79f1182e8","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T08:49:13.884932Z","signature_b64":"uIuDNdPoGEFoX8QARBFCNa7ezwFLeV8TKLUI4dY2flGFwbwidLsfzqr+dqee5UkQrQUkpnXYv0IqXT7C1fqNCA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"e0c42710b5d27af9ee00f88e28c19c450125084ecacc5fc5b4d0c2e79f1182e8","last_reissued_at":"2026-07-05T08:49:13.884409Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T08:49:13.884409Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2407.19089","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":"2026-07-05T08:49:13Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"ylFAH4itcBmTsL8viVNy241NfM6PK8Cl05oB6LZOUMz7xoLzJV0yMmIoGFOp59Ersz3D/SOKEDVl0Y5esnl2DA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-17T05:29:18.136066Z"},"content_sha256":"b299fe3caca5a809d40cd95859d3b699d3bafe0c4a01bb4d240e545a971974d8","schema_version":"1.0","event_id":"sha256:b299fe3caca5a809d40cd95859d3b699d3bafe0c4a01bb4d240e545a971974d8"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2024:4DCCOEFV2J5PT3QA7CHCRQM4IU","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Many-Shot In-Context Learning for Molecular Inverse Design","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["cs.AI"],"primary_cat":"cs.CL","authors_text":"Alejandro Corrochano-Navarro, Alexander Koetter, Christoph Grebner, Faryad Sahneh, Gerhard Hessler, Hans Matter, Jiri Vymetal, Lorenzo Kogler-Anele, Marc Bianciotto, Michael Bailey, Pablo Mas, Saeed Moayedpour, Shahriar Noroozizadeh, Sizhen Li, Sven Jager, Yasser Jangjou, Ziv Bar-Joseph","submitted_at":"2024-07-26T21:10:50Z","abstract_excerpt":"Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL capabilities for molecular inverse design and lead optimization. To take full advantage of these capabilities we developed a new semi-supervised learning method that overcomes the lack of experimental data available for many-shot ICL. Our approach involves iterative inclusion of LLM generated molecules with high predicted performance, along with experimental"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2407.19089","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/2407.19089/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":"2026-07-05T08:49:13Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"dhQMNFdbAUJw+/6cLGwF33u+f7Ksg1cXU1480QhYkx7gpsGTupKlporMMqFQXyok7XO1cQn114e1pJNKmz9TBg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-17T05:29:18.137019Z"},"content_sha256":"0e2014cfbd785fe65bccd3eb8723157466628bf8885eb6be14727324e1516100","schema_version":"1.0","event_id":"sha256:0e2014cfbd785fe65bccd3eb8723157466628bf8885eb6be14727324e1516100"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/4DCCOEFV2J5PT3QA7CHCRQM4IU/bundle.json","state_url":"https://pith.science/pith/4DCCOEFV2J5PT3QA7CHCRQM4IU/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/4DCCOEFV2J5PT3QA7CHCRQM4IU/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":"2026-08-17T05:29:18Z","links":{"resolver":"https://pith.science/pith/4DCCOEFV2J5PT3QA7CHCRQM4IU","bundle":"https://pith.science/pith/4DCCOEFV2J5PT3QA7CHCRQM4IU/bundle.json","state":"https://pith.science/pith/4DCCOEFV2J5PT3QA7CHCRQM4IU/state.json","well_known_bundle":"https://pith.science/.well-known/pith/4DCCOEFV2J5PT3QA7CHCRQM4IU/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2024:4DCCOEFV2J5PT3QA7CHCRQM4IU","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":"cff7791fb0f4d80a087b4e181e2aab8c601eb2783231d5d034524cd4de60477f","cross_cats_sorted":["cs.AI"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.CL","submitted_at":"2024-07-26T21:10:50Z","title_canon_sha256":"91bcb19d9c08633462b0ad3de71359ea2f0434f6577deae7a380b6d9eb9aec00"},"schema_version":"1.0","source":{"id":"2407.19089","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2407.19089","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"arxiv_version","alias_value":"2407.19089v1","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2407.19089","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"pith_short_12","alias_value":"4DCCOEFV2J5P","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"pith_short_16","alias_value":"4DCCOEFV2J5PT3QA","created_at":"2026-07-05T08:49:13Z"},{"alias_kind":"pith_short_8","alias_value":"4DCCOEFV","created_at":"2026-07-05T08:49:13Z"}],"graph_snapshots":[{"event_id":"sha256:0e2014cfbd785fe65bccd3eb8723157466628bf8885eb6be14727324e1516100","target":"graph","created_at":"2026-07-05T08:49:13Z","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/2407.19089/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL capabilities for molecular inverse design and lead optimization. To take full advantage of these capabilities we developed a new semi-supervised learning method that overcomes the lack of experimental data available for many-shot ICL. Our approach involves iterative inclusion of LLM generated molecules with high predicted performance, along with experimental","authors_text":"Alejandro Corrochano-Navarro, Alexander Koetter, Christoph Grebner, Faryad Sahneh, Gerhard Hessler, Hans Matter, Jiri Vymetal, Lorenzo Kogler-Anele, Marc Bianciotto, Michael Bailey, Pablo Mas, Saeed Moayedpour, Shahriar Noroozizadeh, Sizhen Li, Sven Jager, Yasser Jangjou, Ziv Bar-Joseph","cross_cats":["cs.AI"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.CL","submitted_at":"2024-07-26T21:10:50Z","title":"Many-Shot In-Context Learning for Molecular Inverse Design"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2407.19089","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:b299fe3caca5a809d40cd95859d3b699d3bafe0c4a01bb4d240e545a971974d8","target":"record","created_at":"2026-07-05T08:49:13Z","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":"cff7791fb0f4d80a087b4e181e2aab8c601eb2783231d5d034524cd4de60477f","cross_cats_sorted":["cs.AI"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"cs.CL","submitted_at":"2024-07-26T21:10:50Z","title_canon_sha256":"91bcb19d9c08633462b0ad3de71359ea2f0434f6577deae7a380b6d9eb9aec00"},"schema_version":"1.0","source":{"id":"2407.19089","kind":"arxiv","version":1}},"canonical_sha256":"e0c42710b5d27af9ee00f88e28c19c450125084ecacc5fc5b4d0c2e79f1182e8","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"e0c42710b5d27af9ee00f88e28c19c450125084ecacc5fc5b4d0c2e79f1182e8","first_computed_at":"2026-07-05T08:49:13.884409Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T08:49:13.884409Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"uIuDNdPoGEFoX8QARBFCNa7ezwFLeV8TKLUI4dY2flGFwbwidLsfzqr+dqee5UkQrQUkpnXYv0IqXT7C1fqNCA==","signature_status":"signed_v1","signed_at":"2026-07-05T08:49:13.884932Z","signed_message":"canonical_sha256_bytes"},"source_id":"2407.19089","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:b299fe3caca5a809d40cd95859d3b699d3bafe0c4a01bb4d240e545a971974d8","sha256:0e2014cfbd785fe65bccd3eb8723157466628bf8885eb6be14727324e1516100"],"state_sha256":"dee3c3c30f710b01d381ca3da8b64cfee7c86d44a0ddc7d22254ab25177142d9"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Bx3NL6YnYxJ9DtPMYvGBpvqKyLVotwhFoC2bPce7JCAhFic28iuZBI358FsH/AUEfTZtiJ79FRbk63xsFYa8BA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-17T05:29:18.142446Z","bundle_sha256":"fd97a488a8374bec3233544eca692973ba1d5825f495ec0801db61f69597c5f1"}}