{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2020:APFEHEKK4JBW4AO73DEPENCABQ","short_pith_number":"pith:APFEHEKK","canonical_record":{"source":{"id":"2011.12747","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"stat.ML","submitted_at":"2020-11-25T14:04:33Z","cross_cats_sorted":["cs.LG","physics.chem-ph"],"title_canon_sha256":"7c25762e7eb60d2845fb19aac07765bc6ef0903cc47ab67f411b4a97bf8ce508","abstract_canon_sha256":"72ecce07f710aed918976410201f099fcf3a7192d8a759a770b5c8f26f0af43d"},"schema_version":"1.0"},"canonical_sha256":"03ca43914ae2436e01dfd8c8f234400c3e8babce6b318c185c1902f1d2b67027","source":{"kind":"arxiv","id":"2011.12747","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2011.12747","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"arxiv_version","alias_value":"2011.12747v1","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2011.12747","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"pith_short_12","alias_value":"APFEHEKK4JBW","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"pith_short_16","alias_value":"APFEHEKK4JBW4AO7","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"pith_short_8","alias_value":"APFEHEKK","created_at":"2026-07-05T02:46:25Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2020:APFEHEKK4JBW4AO73DEPENCABQ","target":"record","payload":{"canonical_record":{"source":{"id":"2011.12747","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"stat.ML","submitted_at":"2020-11-25T14:04:33Z","cross_cats_sorted":["cs.LG","physics.chem-ph"],"title_canon_sha256":"7c25762e7eb60d2845fb19aac07765bc6ef0903cc47ab67f411b4a97bf8ce508","abstract_canon_sha256":"72ecce07f710aed918976410201f099fcf3a7192d8a759a770b5c8f26f0af43d"},"schema_version":"1.0"},"canonical_sha256":"03ca43914ae2436e01dfd8c8f234400c3e8babce6b318c185c1902f1d2b67027","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T02:46:25.506985Z","signature_b64":"b1Dqt6Jg50KRVJsaPBI7T+cgrPbV8eWC/xbXv4jDmJra9syLvwR09uVrgF3wLzPMldx2tn5AuL1EVUwD+qGkBg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"03ca43914ae2436e01dfd8c8f234400c3e8babce6b318c185c1902f1d2b67027","last_reissued_at":"2026-07-05T02:46:25.506386Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T02:46:25.506386Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2011.12747","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":"2026-07-05T02:46:25Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"0hOwTC6u/SSK0UDw8M1SSPzNsgUzYTOifXTV20qteirJBHjJJwkTv0fO0DA6HCCiqpqvkm8UEwFqiyOUF/iODg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-06T14:42:59.061730Z"},"content_sha256":"2422e397f56ec4fb2845e5a383bdbe9706039c38926c714644f8d11bba725be7","schema_version":"1.0","event_id":"sha256:2422e397f56ec4fb2845e5a383bdbe9706039c38926c714644f8d11bba725be7"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2020:APFEHEKK4JBW4AO73DEPENCABQ","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Symmetry-Aware Actor-Critic for 3D Molecular Design","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.LG","physics.chem-ph"],"primary_cat":"stat.ML","authors_text":"G\\'abor Cs\\'anyi, Gregor N. C. Simm, Jos\\'e Miguel Hern\\'andez-Lobato, Robert Pinsler","submitted_at":"2020-11-25T14:04:33Z","abstract_excerpt":"Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging graph representations to design molecules, such methods are fundamentally limited by the lack of three-dimensional (3D) information. In light of this, we propose a novel actor-critic architecture for 3D molecular design that can generate molecular structures unattainable with previous approaches. This is achieved by exploiting the symmetries of the design process through a rotationally covariant state-action representat"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2011.12747","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/2011.12747/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":"2026-07-05T02:46:25Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"38mivv3hjg01NuiISPKwgGO5uMERtpagzphN9q7BsSOjvDBrBb2TCnNkyreHaYQr10t6VJY7w5JaonhH7klXCQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-06T14:42:59.062102Z"},"content_sha256":"8b5f9d1dda2e3d5143b631ea49427a54964f44672c1a6507a81959a42224838a","schema_version":"1.0","event_id":"sha256:8b5f9d1dda2e3d5143b631ea49427a54964f44672c1a6507a81959a42224838a"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/APFEHEKK4JBW4AO73DEPENCABQ/bundle.json","state_url":"https://pith.science/pith/APFEHEKK4JBW4AO73DEPENCABQ/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/APFEHEKK4JBW4AO73DEPENCABQ/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":"2026-07-06T14:42:59Z","links":{"resolver":"https://pith.science/pith/APFEHEKK4JBW4AO73DEPENCABQ","bundle":"https://pith.science/pith/APFEHEKK4JBW4AO73DEPENCABQ/bundle.json","state":"https://pith.science/pith/APFEHEKK4JBW4AO73DEPENCABQ/state.json","well_known_bundle":"https://pith.science/.well-known/pith/APFEHEKK4JBW4AO73DEPENCABQ/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2020:APFEHEKK4JBW4AO73DEPENCABQ","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":"72ecce07f710aed918976410201f099fcf3a7192d8a759a770b5c8f26f0af43d","cross_cats_sorted":["cs.LG","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"stat.ML","submitted_at":"2020-11-25T14:04:33Z","title_canon_sha256":"7c25762e7eb60d2845fb19aac07765bc6ef0903cc47ab67f411b4a97bf8ce508"},"schema_version":"1.0","source":{"id":"2011.12747","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2011.12747","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"arxiv_version","alias_value":"2011.12747v1","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2011.12747","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"pith_short_12","alias_value":"APFEHEKK4JBW","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"pith_short_16","alias_value":"APFEHEKK4JBW4AO7","created_at":"2026-07-05T02:46:25Z"},{"alias_kind":"pith_short_8","alias_value":"APFEHEKK","created_at":"2026-07-05T02:46:25Z"}],"graph_snapshots":[{"event_id":"sha256:8b5f9d1dda2e3d5143b631ea49427a54964f44672c1a6507a81959a42224838a","target":"graph","created_at":"2026-07-05T02:46:25Z","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/2011.12747/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging graph representations to design molecules, such methods are fundamentally limited by the lack of three-dimensional (3D) information. In light of this, we propose a novel actor-critic architecture for 3D molecular design that can generate molecular structures unattainable with previous approaches. This is achieved by exploiting the symmetries of the design process through a rotationally covariant state-action representat","authors_text":"G\\'abor Cs\\'anyi, Gregor N. C. Simm, Jos\\'e Miguel Hern\\'andez-Lobato, Robert Pinsler","cross_cats":["cs.LG","physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"stat.ML","submitted_at":"2020-11-25T14:04:33Z","title":"Symmetry-Aware Actor-Critic for 3D Molecular Design"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2011.12747","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":"sha256:2422e397f56ec4fb2845e5a383bdbe9706039c38926c714644f8d11bba725be7","target":"record","created_at":"2026-07-05T02:46:25Z","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":"72ecce07f710aed918976410201f099fcf3a7192d8a759a770b5c8f26f0af43d","cross_cats_sorted":["cs.LG","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"stat.ML","submitted_at":"2020-11-25T14:04:33Z","title_canon_sha256":"7c25762e7eb60d2845fb19aac07765bc6ef0903cc47ab67f411b4a97bf8ce508"},"schema_version":"1.0","source":{"id":"2011.12747","kind":"arxiv","version":1}},"canonical_sha256":"03ca43914ae2436e01dfd8c8f234400c3e8babce6b318c185c1902f1d2b67027","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"03ca43914ae2436e01dfd8c8f234400c3e8babce6b318c185c1902f1d2b67027","first_computed_at":"2026-07-05T02:46:25.506386Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T02:46:25.506386Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"b1Dqt6Jg50KRVJsaPBI7T+cgrPbV8eWC/xbXv4jDmJra9syLvwR09uVrgF3wLzPMldx2tn5AuL1EVUwD+qGkBg==","signature_status":"signed_v1","signed_at":"2026-07-05T02:46:25.506985Z","signed_message":"canonical_sha256_bytes"},"source_id":"2011.12747","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:2422e397f56ec4fb2845e5a383bdbe9706039c38926c714644f8d11bba725be7","sha256:8b5f9d1dda2e3d5143b631ea49427a54964f44672c1a6507a81959a42224838a"],"state_sha256":"407536bad55640f183d09148965cb150ec610c75c51b03d011e8485feb6adfd7"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"hTIuhYtYuoJBBE5lapLYSwEfqZux/UEGAft+6MGffPOH6VNPuXKabJuscw7KRSI01/V3zBtUesV+Pzov7YMSAg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-07-06T14:42:59.064027Z","bundle_sha256":"7f5bd3f5be8d04839c8bf3dfc8eb310a503d8ee2a0ab42fd036f86c0621379a5"}}