{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2025:23O37WBCUILQYVBNPJ4J6DTX4X","short_pith_number":"pith:23O37WBC","canonical_record":{"source":{"id":"2501.16475","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-01-27T20:08:33Z","cross_cats_sorted":["cond-mat.mtrl-sci","physics.comp-ph"],"title_canon_sha256":"aab9ea1bfcca97e207f45aa19df02f0c168ec5a6f5e17d1d70ad023c5b3ed6b6","abstract_canon_sha256":"c7843ad0f174228159bc166e363effdc093ef27d7e0243b4360a211c4eda1a95"},"schema_version":"1.0"},"canonical_sha256":"d6ddbfd822a2170c542d7a789f0e77e5e44b3d9ee0b3801c841e17d668713816","source":{"kind":"arxiv","id":"2501.16475","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2501.16475","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"arxiv_version","alias_value":"2501.16475v1","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2501.16475","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"pith_short_12","alias_value":"23O37WBCUILQ","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"pith_short_16","alias_value":"23O37WBCUILQYVBN","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"pith_short_8","alias_value":"23O37WBC","created_at":"2026-07-05T10:06:48Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2025:23O37WBCUILQYVBNPJ4J6DTX4X","target":"record","payload":{"canonical_record":{"source":{"id":"2501.16475","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-01-27T20:08:33Z","cross_cats_sorted":["cond-mat.mtrl-sci","physics.comp-ph"],"title_canon_sha256":"aab9ea1bfcca97e207f45aa19df02f0c168ec5a6f5e17d1d70ad023c5b3ed6b6","abstract_canon_sha256":"c7843ad0f174228159bc166e363effdc093ef27d7e0243b4360a211c4eda1a95"},"schema_version":"1.0"},"canonical_sha256":"d6ddbfd822a2170c542d7a789f0e77e5e44b3d9ee0b3801c841e17d668713816","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T10:06:48.033061Z","signature_b64":"6FvnL/ZriEsXoteRR1T6XMsR1ykyl0QuvY0Maxee2LiWo1j3lkiqPLKd64nXOMDEpNJYYOaYkHIFDjxHjkmMAQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"d6ddbfd822a2170c542d7a789f0e77e5e44b3d9ee0b3801c841e17d668713816","last_reissued_at":"2026-07-05T10:06:48.032586Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T10:06:48.032586Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2501.16475","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":"2026-07-05T10:06:48Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"wazqyL0lsJj8aZlkfb1KtHWVbR5xqXJ0e9STRAq/5o/LxgFJb9T+11ZfnZnc94hacUnVMYr6YIYarodyhg2cAw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-11T20:39:52.466288Z"},"content_sha256":"5b1e7b66f7961b5a313207a235562bfada927f5ef85cc6f331924336c0766732","schema_version":"1.0","event_id":"sha256:5b1e7b66f7961b5a313207a235562bfada927f5ef85cc6f331924336c0766732"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2025:23O37WBCUILQYVBNPJ4J6DTX4X","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Andreas W. Hauser, Christian W. Binder, Johannes K. Krondorfer","submitted_at":"2025-01-27T20:08:33Z","abstract_excerpt":"The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In this article, a new algorithm is presented, specifically developed for gas transport phenomena, which allows for a highly cost-effective determination of molecular potential energy surfaces. It is based on a symmetry-enhanced version of Gaussian Process Regression with embedded gradient information and employs an active learning strategy to keep the number o"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2501.16475","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/2501.16475/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":"2026-07-05T10:06:48Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"107RW6X8ceq0+VjQYOSrGMeSq4jkgrVygK/+YLqhej242AfAYuzwpTWsgEsU41jZJ2Qv9fe2UzIf53dbu9UjBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-11T20:39:52.467404Z"},"content_sha256":"c885e7b11c8709c3d54dbe555764cb393f8f6664ed20b03099392ec3567471f7","schema_version":"1.0","event_id":"sha256:c885e7b11c8709c3d54dbe555764cb393f8f6664ed20b03099392ec3567471f7"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/23O37WBCUILQYVBNPJ4J6DTX4X/bundle.json","state_url":"https://pith.science/pith/23O37WBCUILQYVBNPJ4J6DTX4X/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/23O37WBCUILQYVBNPJ4J6DTX4X/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":"2026-08-11T20:39:52Z","links":{"resolver":"https://pith.science/pith/23O37WBCUILQYVBNPJ4J6DTX4X","bundle":"https://pith.science/pith/23O37WBCUILQYVBNPJ4J6DTX4X/bundle.json","state":"https://pith.science/pith/23O37WBCUILQYVBNPJ4J6DTX4X/state.json","well_known_bundle":"https://pith.science/.well-known/pith/23O37WBCUILQYVBNPJ4J6DTX4X/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:23O37WBCUILQYVBNPJ4J6DTX4X","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":"c7843ad0f174228159bc166e363effdc093ef27d7e0243b4360a211c4eda1a95","cross_cats_sorted":["cond-mat.mtrl-sci","physics.comp-ph"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-01-27T20:08:33Z","title_canon_sha256":"aab9ea1bfcca97e207f45aa19df02f0c168ec5a6f5e17d1d70ad023c5b3ed6b6"},"schema_version":"1.0","source":{"id":"2501.16475","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2501.16475","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"arxiv_version","alias_value":"2501.16475v1","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2501.16475","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"pith_short_12","alias_value":"23O37WBCUILQ","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"pith_short_16","alias_value":"23O37WBCUILQYVBN","created_at":"2026-07-05T10:06:48Z"},{"alias_kind":"pith_short_8","alias_value":"23O37WBC","created_at":"2026-07-05T10:06:48Z"}],"graph_snapshots":[{"event_id":"sha256:c885e7b11c8709c3d54dbe555764cb393f8f6664ed20b03099392ec3567471f7","target":"graph","created_at":"2026-07-05T10:06:48Z","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/2501.16475/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In this article, a new algorithm is presented, specifically developed for gas transport phenomena, which allows for a highly cost-effective determination of molecular potential energy surfaces. It is based on a symmetry-enhanced version of Gaussian Process Regression with embedded gradient information and employs an active learning strategy to keep the number o","authors_text":"Andreas W. Hauser, Christian W. Binder, Johannes K. Krondorfer","cross_cats":["cond-mat.mtrl-sci","physics.comp-ph"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-01-27T20:08:33Z","title":"Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2501.16475","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":"sha256:5b1e7b66f7961b5a313207a235562bfada927f5ef85cc6f331924336c0766732","target":"record","created_at":"2026-07-05T10:06:48Z","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":"c7843ad0f174228159bc166e363effdc093ef27d7e0243b4360a211c4eda1a95","cross_cats_sorted":["cond-mat.mtrl-sci","physics.comp-ph"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-01-27T20:08:33Z","title_canon_sha256":"aab9ea1bfcca97e207f45aa19df02f0c168ec5a6f5e17d1d70ad023c5b3ed6b6"},"schema_version":"1.0","source":{"id":"2501.16475","kind":"arxiv","version":1}},"canonical_sha256":"d6ddbfd822a2170c542d7a789f0e77e5e44b3d9ee0b3801c841e17d668713816","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"d6ddbfd822a2170c542d7a789f0e77e5e44b3d9ee0b3801c841e17d668713816","first_computed_at":"2026-07-05T10:06:48.032586Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T10:06:48.032586Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"6FvnL/ZriEsXoteRR1T6XMsR1ykyl0QuvY0Maxee2LiWo1j3lkiqPLKd64nXOMDEpNJYYOaYkHIFDjxHjkmMAQ==","signature_status":"signed_v1","signed_at":"2026-07-05T10:06:48.033061Z","signed_message":"canonical_sha256_bytes"},"source_id":"2501.16475","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:5b1e7b66f7961b5a313207a235562bfada927f5ef85cc6f331924336c0766732","sha256:c885e7b11c8709c3d54dbe555764cb393f8f6664ed20b03099392ec3567471f7"],"state_sha256":"22c6ad7e9da8b100c78d6d49ee149d7418bb2fedcdcbb53e68f407b297c9aefc"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"xYJsnR/p4FvaSqby2KKFC3U6BmLyHRm7KZISwpvcqYY63resgiqfheyV9yygKzW0CFVowC7ONYuLmsHIKpe2AA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-11T20:39:52.470720Z","bundle_sha256":"6a2e100b80412bba179030799cd375441090250af5082e633599a7a1601a3f06"}}