{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2026:7N466L733OTMSLCCRCDX4WZCVG","short_pith_number":"pith:7N466L73","schema_version":"1.0","canonical_sha256":"fb79ef2ffbdba6c92c4288877e5b22a9bcf474d35c095ac036c221132c135a3e","source":{"kind":"arxiv","id":"2606.12916","version":1},"attestation_state":"computed","paper":{"title":"MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.CL","cs.LG"],"primary_cat":"cs.AI","authors_text":"Chuxu Zhang, Connor R. Schmidt, Matthew J. Webber, Tianyi Ma, Weixiang Sun, Xiaoguang Guo, Yanfang Ye, Yijun Ma, Zehong Wang, Ziming Li","submitted_at":"2026-06-11T05:19:41Z","abstract_excerpt":"Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM "},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"2606.12916","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.AI","submitted_at":"2026-06-11T05:19:41Z","cross_cats_sorted":["cs.CL","cs.LG"],"title_canon_sha256":"387ca626efd41716c01632a6b43badf6aef3d6fe529352d77e69e88fa1493d8f","abstract_canon_sha256":"cb46be624b2105ac93ce9535f370b10e33814787119b3714775b12a048aa4301"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-06-12T01:09:34.344777Z","signature_b64":"g+ifGgt1gtAKhAoVe39V2yyJfV0oy/bg76wG1zWHEjM/GQlSvHdWeWFlGTfD+KtJgt6bLdr9OlyPBDY57119BQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"fb79ef2ffbdba6c92c4288877e5b22a9bcf474d35c095ac036c221132c135a3e","last_reissued_at":"2026-06-12T01:09:34.344343Z","signature_status":"signed_v1","first_computed_at":"2026-06-12T01:09:34.344343Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.CL","cs.LG"],"primary_cat":"cs.AI","authors_text":"Chuxu Zhang, Connor R. Schmidt, Matthew J. Webber, Tianyi Ma, Weixiang Sun, Xiaoguang Guo, Yanfang Ye, Yijun Ma, Zehong Wang, Ziming Li","submitted_at":"2026-06-11T05:19:41Z","abstract_excerpt":"Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2606.12916","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/2606.12916/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"},"aliases":[{"alias_kind":"arxiv","alias_value":"2606.12916","created_at":"2026-06-12T01:09:34.344398+00:00"},{"alias_kind":"arxiv_version","alias_value":"2606.12916v1","created_at":"2026-06-12T01:09:34.344398+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2606.12916","created_at":"2026-06-12T01:09:34.344398+00:00"},{"alias_kind":"pith_short_12","alias_value":"7N466L733OTM","created_at":"2026-06-12T01:09:34.344398+00:00"},{"alias_kind":"pith_short_16","alias_value":"7N466L733OTMSLCC","created_at":"2026-06-12T01:09:34.344398+00:00"},{"alias_kind":"pith_short_8","alias_value":"7N466L73","created_at":"2026-06-12T01:09:34.344398+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG","json":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG.json","graph_json":"https://pith.science/api/pith-number/7N466L733OTMSLCCRCDX4WZCVG/graph.json","events_json":"https://pith.science/api/pith-number/7N466L733OTMSLCCRCDX4WZCVG/events.json","paper":"https://pith.science/paper/7N466L73"},"agent_actions":{"view_html":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG","download_json":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG.json","view_paper":"https://pith.science/paper/7N466L73","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2606.12916&json=true","fetch_graph":"https://pith.science/api/pith-number/7N466L733OTMSLCCRCDX4WZCVG/graph.json","fetch_events":"https://pith.science/api/pith-number/7N466L733OTMSLCCRCDX4WZCVG/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG/action/timestamp_anchor","attest_storage":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG/action/storage_attestation","attest_author":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG/action/author_attestation","sign_citation":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG/action/citation_signature","submit_replication":"https://pith.science/pith/7N466L733OTMSLCCRCDX4WZCVG/action/replication_record"}},"created_at":"2026-06-12T01:09:34.344398+00:00","updated_at":"2026-06-12T01:09:34.344398+00:00"}