{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2021:57VCPVWXFT66V4PL42Q6VE2EME","short_pith_number":"pith:57VCPVWX","canonical_record":{"source":{"id":"2102.03150","kind":"arxiv","version":4},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-02-05T13:00:12Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"fcce509cee57afa5878ec1ede84b91f7576f2b3e8b549bdf0e3a2c15099ded63","abstract_canon_sha256":"d2bde678b4a360dc039173026fa932d2ed13ee641df82f84840222165aa4b8ef"},"schema_version":"1.0"},"canonical_sha256":"efea27d6d72cfdeaf1ebe6a1ea9344612dd130ca1f17fdf4acfb86d8cb046530","source":{"kind":"arxiv","id":"2102.03150","version":4},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2102.03150","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"arxiv_version","alias_value":"2102.03150v4","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2102.03150","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"pith_short_12","alias_value":"57VCPVWXFT66","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"pith_short_16","alias_value":"57VCPVWXFT66V4PL","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"pith_short_8","alias_value":"57VCPVWX","created_at":"2026-07-05T02:46:44Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2021:57VCPVWXFT66V4PL42Q6VE2EME","target":"record","payload":{"canonical_record":{"source":{"id":"2102.03150","kind":"arxiv","version":4},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-02-05T13:00:12Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"fcce509cee57afa5878ec1ede84b91f7576f2b3e8b549bdf0e3a2c15099ded63","abstract_canon_sha256":"d2bde678b4a360dc039173026fa932d2ed13ee641df82f84840222165aa4b8ef"},"schema_version":"1.0"},"canonical_sha256":"efea27d6d72cfdeaf1ebe6a1ea9344612dd130ca1f17fdf4acfb86d8cb046530","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T02:46:44.222796Z","signature_b64":"hdPuqyR8J2cbiL5A48R+82DGDuJNLpI/MMVep7DhHvOX5nwFnzj+sUiEjNd7uv9gymv1hXQdgrm4KNs2r/MAAw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"efea27d6d72cfdeaf1ebe6a1ea9344612dd130ca1f17fdf4acfb86d8cb046530","last_reissued_at":"2026-07-05T02:46:44.222303Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T02:46:44.222303Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2102.03150","source_version":4,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T02:46:44Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"5FbmVXw1OM6ir43pqblqF83KM9+Mh6BGYF/p393oS3L+sGTCJ3Hf2bJr4EpEgvFd9WpWEhIQjQSUMWYMsmF0Cw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-09T09:15:49.825483Z"},"content_sha256":"f141fae09b4359b45a22bc91c9cffe18392b77b09bd575819c525d1d18eb3e28","schema_version":"1.0","event_id":"sha256:f141fae09b4359b45a22bc91c9cffe18392b77b09bd575819c525d1d18eb3e28"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2021:57VCPVWXFT66V4PL42Q6VE2EME","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Equivariant message passing for the prediction of tensorial properties and molecular spectra","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cs.LG","authors_text":"Kristof T. Sch\\\"utt, Michael Gastegger, Oliver T. Unke","submitted_at":"2021-02-05T13:00:12Z","abstract_excerpt":"Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data sets, previous approaches have proven to be less data efficient than kernel methods. We identify limitations of invariant representations as a major reason and extend the message passing formulation to rotationally equivariant representations. On this basis, we propose the polarizable atom interaction neural network (PaiNN) and improve on common molecule benc"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2102.03150","kind":"arxiv","version":4},"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/2102.03150/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":"2026-07-05T02:46:44Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"oHPDY7zM9cmM3Jb1wC71EvoOYVuFtx91fSG9G35tTIaucu2g96pnNjPyT9C7OGIP5br5KnU3W+9lhkXbrr+QDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-09T09:15:49.826005Z"},"content_sha256":"c764b22a2beca0a77d68ed2efb573e32f2d3bd17acc4532ba2db4819c162949e","schema_version":"1.0","event_id":"sha256:c764b22a2beca0a77d68ed2efb573e32f2d3bd17acc4532ba2db4819c162949e"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/57VCPVWXFT66V4PL42Q6VE2EME/bundle.json","state_url":"https://pith.science/pith/57VCPVWXFT66V4PL42Q6VE2EME/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/57VCPVWXFT66V4PL42Q6VE2EME/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":"2026-08-09T09:15:49Z","links":{"resolver":"https://pith.science/pith/57VCPVWXFT66V4PL42Q6VE2EME","bundle":"https://pith.science/pith/57VCPVWXFT66V4PL42Q6VE2EME/bundle.json","state":"https://pith.science/pith/57VCPVWXFT66V4PL42Q6VE2EME/state.json","well_known_bundle":"https://pith.science/.well-known/pith/57VCPVWXFT66V4PL42Q6VE2EME/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2021:57VCPVWXFT66V4PL42Q6VE2EME","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":"d2bde678b4a360dc039173026fa932d2ed13ee641df82f84840222165aa4b8ef","cross_cats_sorted":["physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-02-05T13:00:12Z","title_canon_sha256":"fcce509cee57afa5878ec1ede84b91f7576f2b3e8b549bdf0e3a2c15099ded63"},"schema_version":"1.0","source":{"id":"2102.03150","kind":"arxiv","version":4}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2102.03150","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"arxiv_version","alias_value":"2102.03150v4","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2102.03150","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"pith_short_12","alias_value":"57VCPVWXFT66","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"pith_short_16","alias_value":"57VCPVWXFT66V4PL","created_at":"2026-07-05T02:46:44Z"},{"alias_kind":"pith_short_8","alias_value":"57VCPVWX","created_at":"2026-07-05T02:46:44Z"}],"graph_snapshots":[{"event_id":"sha256:c764b22a2beca0a77d68ed2efb573e32f2d3bd17acc4532ba2db4819c162949e","target":"graph","created_at":"2026-07-05T02:46:44Z","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/2102.03150/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data sets, previous approaches have proven to be less data efficient than kernel methods. We identify limitations of invariant representations as a major reason and extend the message passing formulation to rotationally equivariant representations. On this basis, we propose the polarizable atom interaction neural network (PaiNN) and improve on common molecule benc","authors_text":"Kristof T. Sch\\\"utt, Michael Gastegger, Oliver T. Unke","cross_cats":["physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-02-05T13:00:12Z","title":"Equivariant message passing for the prediction of tensorial properties and molecular spectra"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2102.03150","kind":"arxiv","version":4},"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:f141fae09b4359b45a22bc91c9cffe18392b77b09bd575819c525d1d18eb3e28","target":"record","created_at":"2026-07-05T02:46:44Z","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":"d2bde678b4a360dc039173026fa932d2ed13ee641df82f84840222165aa4b8ef","cross_cats_sorted":["physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.LG","submitted_at":"2021-02-05T13:00:12Z","title_canon_sha256":"fcce509cee57afa5878ec1ede84b91f7576f2b3e8b549bdf0e3a2c15099ded63"},"schema_version":"1.0","source":{"id":"2102.03150","kind":"arxiv","version":4}},"canonical_sha256":"efea27d6d72cfdeaf1ebe6a1ea9344612dd130ca1f17fdf4acfb86d8cb046530","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"efea27d6d72cfdeaf1ebe6a1ea9344612dd130ca1f17fdf4acfb86d8cb046530","first_computed_at":"2026-07-05T02:46:44.222303Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T02:46:44.222303Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"hdPuqyR8J2cbiL5A48R+82DGDuJNLpI/MMVep7DhHvOX5nwFnzj+sUiEjNd7uv9gymv1hXQdgrm4KNs2r/MAAw==","signature_status":"signed_v1","signed_at":"2026-07-05T02:46:44.222796Z","signed_message":"canonical_sha256_bytes"},"source_id":"2102.03150","source_kind":"arxiv","source_version":4}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:f141fae09b4359b45a22bc91c9cffe18392b77b09bd575819c525d1d18eb3e28","sha256:c764b22a2beca0a77d68ed2efb573e32f2d3bd17acc4532ba2db4819c162949e"],"state_sha256":"2c62804f5aca6054e453e3f7d3e6572df3a27cb61650264bb8c1e634afcdf642"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"ofmY1QwXa946ypdLpyzpkSw2td8RgiAsBXlHnrHhuaCHzZEVCct464J0ciyBCNEaYH9nwVjQR+P6Jsk4AVziCQ==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-09T09:15:49.831265Z","bundle_sha256":"80dbdc2908d7977558520df8a84f567b5546de4bca8d2106b9e19411ad13dce9"}}