{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:NOLBPFCIA2YCWTTCNDEE55KEPP","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":"d8fedb40b364a7ca74ea81ba65cdc940db0e6d3873810e9decc8d983618db15c","cross_cats_sorted":["physics.atm-clus"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-09-21T19:26:32Z","title_canon_sha256":"0a79b88926401922210f46530b849638696f54038e880df31177c100e2a72de5"},"schema_version":"1.0","source":{"id":"2509.17208","kind":"arxiv","version":3}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2509.17208","created_at":"2026-05-29T01:04:55Z"},{"alias_kind":"arxiv_version","alias_value":"2509.17208v3","created_at":"2026-05-29T01:04:55Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2509.17208","created_at":"2026-05-29T01:04:55Z"},{"alias_kind":"pith_short_12","alias_value":"NOLBPFCIA2YC","created_at":"2026-05-29T01:04:55Z"},{"alias_kind":"pith_short_16","alias_value":"NOLBPFCIA2YCWTTC","created_at":"2026-05-29T01:04:55Z"},{"alias_kind":"pith_short_8","alias_value":"NOLBPFCI","created_at":"2026-05-29T01:04:55Z"}],"graph_snapshots":[{"event_id":"sha256:bac33c057fcca05c85c01addbaa083ee507b5fc136293833917a6f41dedf4835","target":"graph","created_at":"2026-05-29T01:04:55Z","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/2509.17208/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We propose a novel active learning (AL) framework for CG neural network potentials in molecular dynamics (MD). Building on the CGSchNet model, our method employs root mean squared deviation (RMSD)-based frame selection from MD simulations in order to generate data on-the-fly by querying an oracle during the training of a neural network potential. This framework ","authors_text":"Daniel Sabo, Kevin Bachelor, Razvan Marinescu, Sanya Murdeshwar","cross_cats":["physics.atm-clus"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-09-21T19:26:32Z","title":"Active Learning for Machine Learning Driven Molecular Dynamics"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2509.17208","kind":"arxiv","version":3},"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":"sha256:41ea3ef8ca399b702d6ad8815b437ac41c1deb1d2277a5e24e51fe2f7d449b62","target":"record","created_at":"2026-05-29T01:04:55Z","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":"d8fedb40b364a7ca74ea81ba65cdc940db0e6d3873810e9decc8d983618db15c","cross_cats_sorted":["physics.atm-clus"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-09-21T19:26:32Z","title_canon_sha256":"0a79b88926401922210f46530b849638696f54038e880df31177c100e2a72de5"},"schema_version":"1.0","source":{"id":"2509.17208","kind":"arxiv","version":3}},"canonical_sha256":"6b9617944806b02b4e6268c84ef5447bc6f71e46db552159349cd1910e5cd2cd","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"6b9617944806b02b4e6268c84ef5447bc6f71e46db552159349cd1910e5cd2cd","first_computed_at":"2026-05-29T01:04:55.872748Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-29T01:04:55.872748Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"fZaR37vnPQzEXol1kHTfx55UIdx1aqLrVTz/6YaLiT6plYf/gq+ItipMH4H0XKjXj8fmLGm0yEdtu3vDnpRaCA==","signature_status":"signed_v1","signed_at":"2026-05-29T01:04:55.873325Z","signed_message":"canonical_sha256_bytes"},"source_id":"2509.17208","source_kind":"arxiv","source_version":3}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:41ea3ef8ca399b702d6ad8815b437ac41c1deb1d2277a5e24e51fe2f7d449b62","sha256:bac33c057fcca05c85c01addbaa083ee507b5fc136293833917a6f41dedf4835"],"state_sha256":"e330a0650c82658908104ed1b36713d5b82ff7a28ef718aec0774b7e9b7cd8ee"}