{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2019:56CTB2ZBTRDAYX2VIX3KKZR6YX","short_pith_number":"pith:56CTB2ZB","canonical_record":{"source":{"id":"1906.00102","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-05-31T22:11:57Z","cross_cats_sorted":["physics.comp-ph"],"title_canon_sha256":"21b20b80f48b2c22c1410e4604e9f6399d2be6523586919c822c596bf54e7076","abstract_canon_sha256":"0e341f2ccd67cfe93654dd331bd4f0afca51b50655992f6b817290909ba59538"},"schema_version":"1.0"},"canonical_sha256":"ef8530eb219c460c5f5545f6a5663ec5c49a53a6c5aa313a0a5589af5ed3f73d","source":{"kind":"arxiv","id":"1906.00102","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1906.00102","created_at":"2026-05-17T23:44:28Z"},{"alias_kind":"arxiv_version","alias_value":"1906.00102v1","created_at":"2026-05-17T23:44:28Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1906.00102","created_at":"2026-05-17T23:44:28Z"},{"alias_kind":"pith_short_12","alias_value":"56CTB2ZBTRDA","created_at":"2026-05-18T12:33:10Z"},{"alias_kind":"pith_short_16","alias_value":"56CTB2ZBTRDAYX2V","created_at":"2026-05-18T12:33:10Z"},{"alias_kind":"pith_short_8","alias_value":"56CTB2ZB","created_at":"2026-05-18T12:33:10Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2019:56CTB2ZBTRDAYX2VIX3KKZR6YX","target":"record","payload":{"canonical_record":{"source":{"id":"1906.00102","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-05-31T22:11:57Z","cross_cats_sorted":["physics.comp-ph"],"title_canon_sha256":"21b20b80f48b2c22c1410e4604e9f6399d2be6523586919c822c596bf54e7076","abstract_canon_sha256":"0e341f2ccd67cfe93654dd331bd4f0afca51b50655992f6b817290909ba59538"},"schema_version":"1.0"},"canonical_sha256":"ef8530eb219c460c5f5545f6a5663ec5c49a53a6c5aa313a0a5589af5ed3f73d","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-17T23:44:28.183510Z","signature_b64":"wMWEbCwNVo51xG7AQ+wODzyARYrO3XLN+n94rN2A/RINwAW0/5Ss+1+Egzq1l/HLFmUZLHYpOCHzccDhVXkZAg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"ef8530eb219c460c5f5545f6a5663ec5c49a53a6c5aa313a0a5589af5ed3f73d","last_reissued_at":"2026-05-17T23:44:28.182902Z","signature_status":"signed_v1","first_computed_at":"2026-05-17T23:44:28.182902Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1906.00102","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":"2026-05-17T23:44:28Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"BvDEAqwoirhlINoMyane9BKKkeQfp51vHJGT26Wul6Qe0zvTvIqXbScKeNzXDY11fux83BClt2z7JFir+n8mBw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-27T21:17:32.399746Z"},"content_sha256":"05626a9acb5b81771d97b1dd86e5f590892cab1bf35d1bcb480fc117e45ff753","schema_version":"1.0","event_id":"sha256:05626a9acb5b81771d97b1dd86e5f590892cab1bf35d1bcb480fc117e45ff753"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2019:56CTB2ZBTRDAYX2VIX3KKZR6YX","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Alexander Hexemer, Brad Ganoe, Daniela Ushizima, Jie Li, Kochise C. Bennett, Martin Head-Gordon, Shuai Liu, Teresa Head-Gordon, Tim Stauch","submitted_at":"2019-05-31T22:11:57Z","abstract_excerpt":"We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multi-resolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1906.00102","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":"2026-05-17T23:44:28Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"UY/7bNyfoMNS7wknhd+DNjJxlH4DVhXr8ZiSFpUR6voYw2ywRTNazq+R5kGzMWAG0CxbFJPiouqSzJqNKuhyDw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-27T21:17:32.400388Z"},"content_sha256":"6bc1ba8504fb887a39e0197c66c0400a192625f01d3ae9da18ba3cdfcad51712","schema_version":"1.0","event_id":"sha256:6bc1ba8504fb887a39e0197c66c0400a192625f01d3ae9da18ba3cdfcad51712"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/56CTB2ZBTRDAYX2VIX3KKZR6YX/bundle.json","state_url":"https://pith.science/pith/56CTB2ZBTRDAYX2VIX3KKZR6YX/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/56CTB2ZBTRDAYX2VIX3KKZR6YX/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":"2026-05-27T21:17:32Z","links":{"resolver":"https://pith.science/pith/56CTB2ZBTRDAYX2VIX3KKZR6YX","bundle":"https://pith.science/pith/56CTB2ZBTRDAYX2VIX3KKZR6YX/bundle.json","state":"https://pith.science/pith/56CTB2ZBTRDAYX2VIX3KKZR6YX/state.json","well_known_bundle":"https://pith.science/.well-known/pith/56CTB2ZBTRDAYX2VIX3KKZR6YX/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2019:56CTB2ZBTRDAYX2VIX3KKZR6YX","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":"0e341f2ccd67cfe93654dd331bd4f0afca51b50655992f6b817290909ba59538","cross_cats_sorted":["physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-05-31T22:11:57Z","title_canon_sha256":"21b20b80f48b2c22c1410e4604e9f6399d2be6523586919c822c596bf54e7076"},"schema_version":"1.0","source":{"id":"1906.00102","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1906.00102","created_at":"2026-05-17T23:44:28Z"},{"alias_kind":"arxiv_version","alias_value":"1906.00102v1","created_at":"2026-05-17T23:44:28Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1906.00102","created_at":"2026-05-17T23:44:28Z"},{"alias_kind":"pith_short_12","alias_value":"56CTB2ZBTRDA","created_at":"2026-05-18T12:33:10Z"},{"alias_kind":"pith_short_16","alias_value":"56CTB2ZBTRDAYX2V","created_at":"2026-05-18T12:33:10Z"},{"alias_kind":"pith_short_8","alias_value":"56CTB2ZB","created_at":"2026-05-18T12:33:10Z"}],"graph_snapshots":[{"event_id":"sha256:6bc1ba8504fb887a39e0197c66c0400a192625f01d3ae9da18ba3cdfcad51712","target":"graph","created_at":"2026-05-17T23:44:28Z","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":"We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multi-resolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational","authors_text":"Alexander Hexemer, Brad Ganoe, Daniela Ushizima, Jie Li, Kochise C. Bennett, Martin Head-Gordon, Shuai Liu, Teresa Head-Gordon, Tim Stauch","cross_cats":["physics.comp-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-05-31T22:11:57Z","title":"A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1906.00102","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":"sha256:05626a9acb5b81771d97b1dd86e5f590892cab1bf35d1bcb480fc117e45ff753","target":"record","created_at":"2026-05-17T23:44:28Z","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":"0e341f2ccd67cfe93654dd331bd4f0afca51b50655992f6b817290909ba59538","cross_cats_sorted":["physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2019-05-31T22:11:57Z","title_canon_sha256":"21b20b80f48b2c22c1410e4604e9f6399d2be6523586919c822c596bf54e7076"},"schema_version":"1.0","source":{"id":"1906.00102","kind":"arxiv","version":1}},"canonical_sha256":"ef8530eb219c460c5f5545f6a5663ec5c49a53a6c5aa313a0a5589af5ed3f73d","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"ef8530eb219c460c5f5545f6a5663ec5c49a53a6c5aa313a0a5589af5ed3f73d","first_computed_at":"2026-05-17T23:44:28.182902Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-17T23:44:28.182902Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"wMWEbCwNVo51xG7AQ+wODzyARYrO3XLN+n94rN2A/RINwAW0/5Ss+1+Egzq1l/HLFmUZLHYpOCHzccDhVXkZAg==","signature_status":"signed_v1","signed_at":"2026-05-17T23:44:28.183510Z","signed_message":"canonical_sha256_bytes"},"source_id":"1906.00102","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:05626a9acb5b81771d97b1dd86e5f590892cab1bf35d1bcb480fc117e45ff753","sha256:6bc1ba8504fb887a39e0197c66c0400a192625f01d3ae9da18ba3cdfcad51712"],"state_sha256":"b08f5fdcee2ed67e6c4acc574446246373dc7213e0d98017e45bc2433ca4d17e"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Th1snXxHx8WXfWLTloCKhik+oXRUG9zM7/QxntmuaoGpj6LQxW20Mw+TNty95a9hJjUVH2y+yeSwpCszBRcDDg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-27T21:17:32.403578Z","bundle_sha256":"1b7f256585389e8adc03e1640c45acd03775a142bf1cab7d5eecb1bc8b8f6f1a"}}