{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2019:VXZPED7X7EHGSHFBFYUJAAVWMT","short_pith_number":"pith:VXZPED7X","canonical_record":{"source":{"id":"1901.04595","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-01-14T22:44:02Z","cross_cats_sorted":["cond-mat.stat-mech","physics.comp-ph"],"title_canon_sha256":"0fdd6b4e19d7d0a67a5f16ccdcaa0b6da88334b4eb39b4fe2831936ef2169caf","abstract_canon_sha256":"b1f8438107d661df46e09b1e21559afc77311376c3148600622868fc9ac01822"},"schema_version":"1.0"},"canonical_sha256":"adf2f20ff7f90e691ca12e289002b664fa46e52b87f384db961d5ae7406717b8","source":{"kind":"arxiv","id":"1901.04595","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1901.04595","created_at":"2026-05-17T23:56:22Z"},{"alias_kind":"arxiv_version","alias_value":"1901.04595v1","created_at":"2026-05-17T23:56:22Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1901.04595","created_at":"2026-05-17T23:56:22Z"},{"alias_kind":"pith_short_12","alias_value":"VXZPED7X7EHG","created_at":"2026-05-18T12:33:30Z"},{"alias_kind":"pith_short_16","alias_value":"VXZPED7X7EHGSHFB","created_at":"2026-05-18T12:33:30Z"},{"alias_kind":"pith_short_8","alias_value":"VXZPED7X","created_at":"2026-05-18T12:33:30Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2019:VXZPED7X7EHGSHFBFYUJAAVWMT","target":"record","payload":{"canonical_record":{"source":{"id":"1901.04595","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-01-14T22:44:02Z","cross_cats_sorted":["cond-mat.stat-mech","physics.comp-ph"],"title_canon_sha256":"0fdd6b4e19d7d0a67a5f16ccdcaa0b6da88334b4eb39b4fe2831936ef2169caf","abstract_canon_sha256":"b1f8438107d661df46e09b1e21559afc77311376c3148600622868fc9ac01822"},"schema_version":"1.0"},"canonical_sha256":"adf2f20ff7f90e691ca12e289002b664fa46e52b87f384db961d5ae7406717b8","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-17T23:56:22.290631Z","signature_b64":"iPUUslz/HxhGQd4FsnR0CCS+dViHQ276SIO1jT2awEZrmM/Szt1a17RRtWcy+I7AyLAdv22idi34MgaS6SG7DA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"adf2f20ff7f90e691ca12e289002b664fa46e52b87f384db961d5ae7406717b8","last_reissued_at":"2026-05-17T23:56:22.290047Z","signature_status":"signed_v1","first_computed_at":"2026-05-17T23:56:22.290047Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1901.04595","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":"2026-05-17T23:56:22Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Fkzp4cbzZmLXGDuu11g3sL//zKURkF5cPLzlUWfzsqH6t8W7zieuNar3W0apftB5ik05/Nkg8WkggJ9wJpSDAA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-02T11:13:58.194274Z"},"content_sha256":"7c144c7e6bc30b4d6a8ebc072d23e712dc6acd36f19572f7957f8be7c64975b5","schema_version":"1.0","event_id":"sha256:7c144c7e6bc30b4d6a8ebc072d23e712dc6acd36f19572f7957f8be7c64975b5"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2019:VXZPED7X7EHGSHFBFYUJAAVWMT","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Artificial Intelligence Assists Discovery of Reaction Coordinates and Mechanisms from Molecular Dynamics Simulations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.stat-mech","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Gerhard Hummer, Hendrik Jung, Roberto Covino","submitted_at":"2019-01-14T22:44:02Z","abstract_excerpt":"Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms, and how to extract them from enormous amounts of data. Both aspects still rely heavily on human experts, which becomes a serious bottleneck when a large number of parallel simulations have to be orchestrated to take full advantage of the available computing power. Here, we use artificial intelligence (AI) both to guide the sampling and to extract the releva"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1901.04595","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":""},"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":"2026-05-17T23:56:22Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"PbUHBnfgkI594yzA/AUx2UaaaMIf5+F4wqTeH1P9pCtJjrbinJ5bLT9IxnnpS7WyyQBFB/Ls00jVReigq4k+CQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-02T11:13:58.194650Z"},"content_sha256":"9169d43659e9b19cfdc78047d6db5841a0fc72bfee4f8644d7290111ce844577","schema_version":"1.0","event_id":"sha256:9169d43659e9b19cfdc78047d6db5841a0fc72bfee4f8644d7290111ce844577"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/VXZPED7X7EHGSHFBFYUJAAVWMT/bundle.json","state_url":"https://pith.science/pith/VXZPED7X7EHGSHFBFYUJAAVWMT/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/VXZPED7X7EHGSHFBFYUJAAVWMT/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":"2026-06-02T11:13:58Z","links":{"resolver":"https://pith.science/pith/VXZPED7X7EHGSHFBFYUJAAVWMT","bundle":"https://pith.science/pith/VXZPED7X7EHGSHFBFYUJAAVWMT/bundle.json","state":"https://pith.science/pith/VXZPED7X7EHGSHFBFYUJAAVWMT/state.json","well_known_bundle":"https://pith.science/.well-known/pith/VXZPED7X7EHGSHFBFYUJAAVWMT/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2019:VXZPED7X7EHGSHFBFYUJAAVWMT","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":"b1f8438107d661df46e09b1e21559afc77311376c3148600622868fc9ac01822","cross_cats_sorted":["cond-mat.stat-mech","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-01-14T22:44:02Z","title_canon_sha256":"0fdd6b4e19d7d0a67a5f16ccdcaa0b6da88334b4eb39b4fe2831936ef2169caf"},"schema_version":"1.0","source":{"id":"1901.04595","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1901.04595","created_at":"2026-05-17T23:56:22Z"},{"alias_kind":"arxiv_version","alias_value":"1901.04595v1","created_at":"2026-05-17T23:56:22Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1901.04595","created_at":"2026-05-17T23:56:22Z"},{"alias_kind":"pith_short_12","alias_value":"VXZPED7X7EHG","created_at":"2026-05-18T12:33:30Z"},{"alias_kind":"pith_short_16","alias_value":"VXZPED7X7EHGSHFB","created_at":"2026-05-18T12:33:30Z"},{"alias_kind":"pith_short_8","alias_value":"VXZPED7X","created_at":"2026-05-18T12:33:30Z"}],"graph_snapshots":[{"event_id":"sha256:9169d43659e9b19cfdc78047d6db5841a0fc72bfee4f8644d7290111ce844577","target":"graph","created_at":"2026-05-17T23:56:22Z","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"},"paper":{"abstract_excerpt":"Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms, and how to extract them from enormous amounts of data. Both aspects still rely heavily on human experts, which becomes a serious bottleneck when a large number of parallel simulations have to be orchestrated to take full advantage of the available computing power. Here, we use artificial intelligence (AI) both to guide the sampling and to extract the releva","authors_text":"Gerhard Hummer, Hendrik Jung, Roberto Covino","cross_cats":["cond-mat.stat-mech","physics.comp-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-01-14T22:44:02Z","title":"Artificial Intelligence Assists Discovery of Reaction Coordinates and Mechanisms from Molecular Dynamics Simulations"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1901.04595","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":"sha256:7c144c7e6bc30b4d6a8ebc072d23e712dc6acd36f19572f7957f8be7c64975b5","target":"record","created_at":"2026-05-17T23:56:22Z","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":"b1f8438107d661df46e09b1e21559afc77311376c3148600622868fc9ac01822","cross_cats_sorted":["cond-mat.stat-mech","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-01-14T22:44:02Z","title_canon_sha256":"0fdd6b4e19d7d0a67a5f16ccdcaa0b6da88334b4eb39b4fe2831936ef2169caf"},"schema_version":"1.0","source":{"id":"1901.04595","kind":"arxiv","version":1}},"canonical_sha256":"adf2f20ff7f90e691ca12e289002b664fa46e52b87f384db961d5ae7406717b8","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"adf2f20ff7f90e691ca12e289002b664fa46e52b87f384db961d5ae7406717b8","first_computed_at":"2026-05-17T23:56:22.290047Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-17T23:56:22.290047Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"iPUUslz/HxhGQd4FsnR0CCS+dViHQ276SIO1jT2awEZrmM/Szt1a17RRtWcy+I7AyLAdv22idi34MgaS6SG7DA==","signature_status":"signed_v1","signed_at":"2026-05-17T23:56:22.290631Z","signed_message":"canonical_sha256_bytes"},"source_id":"1901.04595","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:7c144c7e6bc30b4d6a8ebc072d23e712dc6acd36f19572f7957f8be7c64975b5","sha256:9169d43659e9b19cfdc78047d6db5841a0fc72bfee4f8644d7290111ce844577"],"state_sha256":"a25bdffac78a9f10539584b856832edd547e8b601b6771c221f55791b0ba1462"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"obT4IO2OVdrFRwE0HdI7tIKToTKS2LFC33iqWXyU6NU8PN0rMwHajG8zruw8m0So6G5F1owE1Qu/NhnMNCruDQ==","signed_message":"bundle_sha256_bytes","signed_at":"2026-06-02T11:13:58.196673Z","bundle_sha256":"12c1be8f1bffe3f6e21b2622bf5705954f8ec65756dcd2adf6979b045d101dad"}}