{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2022:7USSD6OGEQ33IIIT34R5CBSPCK","short_pith_number":"pith:7USSD6OG","canonical_record":{"source":{"id":"2208.09016","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-08-18T18:32:48Z","cross_cats_sorted":["cs.AI","q-bio.BM","q-bio.QM"],"title_canon_sha256":"251ddf340fe63f92bd31e72926ad25c2205fbca9a21451f5ce2a846407aad48b","abstract_canon_sha256":"c5458fb2de89a262cced29a612c02a4e7e2e763c7b2734764419211bec5f0188"},"schema_version":"1.0"},"canonical_sha256":"fd2521f9c62437b42113df23d1064f129cb7f7c19b96c8b40edffe46e580b765","source":{"kind":"arxiv","id":"2208.09016","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2208.09016","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"arxiv_version","alias_value":"2208.09016v2","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2208.09016","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"pith_short_12","alias_value":"7USSD6OGEQ33","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"pith_short_16","alias_value":"7USSD6OGEQ33IIIT","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"pith_short_8","alias_value":"7USSD6OG","created_at":"2026-07-05T05:56:14Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2022:7USSD6OGEQ33IIIT34R5CBSPCK","target":"record","payload":{"canonical_record":{"source":{"id":"2208.09016","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-08-18T18:32:48Z","cross_cats_sorted":["cs.AI","q-bio.BM","q-bio.QM"],"title_canon_sha256":"251ddf340fe63f92bd31e72926ad25c2205fbca9a21451f5ce2a846407aad48b","abstract_canon_sha256":"c5458fb2de89a262cced29a612c02a4e7e2e763c7b2734764419211bec5f0188"},"schema_version":"1.0"},"canonical_sha256":"fd2521f9c62437b42113df23d1064f129cb7f7c19b96c8b40edffe46e580b765","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T05:56:14.380968Z","signature_b64":"Z0ONpqzYsKwhDzvllE9GQatiEWUCmX9YE91CxXf8bEqOwZGQ6J3D45lgTgbW1YxY5vhKa9MhfB22dv6AtO06AA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"fd2521f9c62437b42113df23d1064f129cb7f7c19b96c8b40edffe46e580b765","last_reissued_at":"2026-07-05T05:56:14.380472Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T05:56:14.380472Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2208.09016","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T05:56:14Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"cYhuVe/eP10QruoZGJtKgdR7r3ej/7MdRucWZZIEJO3Dpcl6gorZN79OpGdaSPfYuZNCtt7iR3IdIO6INYQ/Ag==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-09T07:04:49.322365Z"},"content_sha256":"d97814ab26a6fa5f7a29f8dd3764038dadcf909fe209a95b119e3d6f5e23f45a","schema_version":"1.0","event_id":"sha256:d97814ab26a6fa5f7a29f8dd3764038dadcf909fe209a95b119e3d6f5e23f45a"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2022:7USSD6OGEQ33IIIT34R5CBSPCK","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Improving Small Molecule Generation using Mutual Information Machine","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cs.AI","q-bio.BM","q-bio.QM"],"primary_cat":"cs.LG","authors_text":"Danny Reidenbach, Johnny Israeli, Micha Livne, Michelle Gill, Rajesh K. Ilango","submitted_at":"2022-08-18T18:32:48Z","abstract_excerpt":"We address the task of controlled generation of small molecules, which entails finding novel molecules with desired properties under certain constraints (e.g., similarity to a reference molecule). Here we introduce MolMIM, a probabilistic auto-encoder for small molecule drug discovery that learns an informative and clustered latent space. MolMIM is trained with Mutual Information Machine (MIM) learning, and provides a fixed length representation of variable length SMILES strings. Since encoder-decoder models can learn representations with ``holes'' of invalid samples, here we propose a novel e"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2208.09016","kind":"arxiv","version":2},"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/2208.09016/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":"2026-07-05T05:56:14Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"nKiZudzcUL+8Aw8HXW2ZfNSzyhxLNTB/MHV9IUIHF+TogM8YVsLXglkpQEoAYKnLqyxzF+o74aER78Uz0E8sBw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-09T07:04:49.322871Z"},"content_sha256":"58c1c5884b85c01661756249eca910c197f2ecc9bfca7ceb84b70f8e08364986","schema_version":"1.0","event_id":"sha256:58c1c5884b85c01661756249eca910c197f2ecc9bfca7ceb84b70f8e08364986"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/7USSD6OGEQ33IIIT34R5CBSPCK/bundle.json","state_url":"https://pith.science/pith/7USSD6OGEQ33IIIT34R5CBSPCK/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/7USSD6OGEQ33IIIT34R5CBSPCK/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":"2026-08-09T07:04:49Z","links":{"resolver":"https://pith.science/pith/7USSD6OGEQ33IIIT34R5CBSPCK","bundle":"https://pith.science/pith/7USSD6OGEQ33IIIT34R5CBSPCK/bundle.json","state":"https://pith.science/pith/7USSD6OGEQ33IIIT34R5CBSPCK/state.json","well_known_bundle":"https://pith.science/.well-known/pith/7USSD6OGEQ33IIIT34R5CBSPCK/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2022:7USSD6OGEQ33IIIT34R5CBSPCK","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":"c5458fb2de89a262cced29a612c02a4e7e2e763c7b2734764419211bec5f0188","cross_cats_sorted":["cs.AI","q-bio.BM","q-bio.QM"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-08-18T18:32:48Z","title_canon_sha256":"251ddf340fe63f92bd31e72926ad25c2205fbca9a21451f5ce2a846407aad48b"},"schema_version":"1.0","source":{"id":"2208.09016","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2208.09016","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"arxiv_version","alias_value":"2208.09016v2","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2208.09016","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"pith_short_12","alias_value":"7USSD6OGEQ33","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"pith_short_16","alias_value":"7USSD6OGEQ33IIIT","created_at":"2026-07-05T05:56:14Z"},{"alias_kind":"pith_short_8","alias_value":"7USSD6OG","created_at":"2026-07-05T05:56:14Z"}],"graph_snapshots":[{"event_id":"sha256:58c1c5884b85c01661756249eca910c197f2ecc9bfca7ceb84b70f8e08364986","target":"graph","created_at":"2026-07-05T05:56:14Z","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/2208.09016/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"We address the task of controlled generation of small molecules, which entails finding novel molecules with desired properties under certain constraints (e.g., similarity to a reference molecule). Here we introduce MolMIM, a probabilistic auto-encoder for small molecule drug discovery that learns an informative and clustered latent space. MolMIM is trained with Mutual Information Machine (MIM) learning, and provides a fixed length representation of variable length SMILES strings. Since encoder-decoder models can learn representations with ``holes'' of invalid samples, here we propose a novel e","authors_text":"Danny Reidenbach, Johnny Israeli, Micha Livne, Michelle Gill, Rajesh K. Ilango","cross_cats":["cs.AI","q-bio.BM","q-bio.QM"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-08-18T18:32:48Z","title":"Improving Small Molecule Generation using Mutual Information Machine"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2208.09016","kind":"arxiv","version":2},"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:d97814ab26a6fa5f7a29f8dd3764038dadcf909fe209a95b119e3d6f5e23f45a","target":"record","created_at":"2026-07-05T05:56:14Z","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":"c5458fb2de89a262cced29a612c02a4e7e2e763c7b2734764419211bec5f0188","cross_cats_sorted":["cs.AI","q-bio.BM","q-bio.QM"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2022-08-18T18:32:48Z","title_canon_sha256":"251ddf340fe63f92bd31e72926ad25c2205fbca9a21451f5ce2a846407aad48b"},"schema_version":"1.0","source":{"id":"2208.09016","kind":"arxiv","version":2}},"canonical_sha256":"fd2521f9c62437b42113df23d1064f129cb7f7c19b96c8b40edffe46e580b765","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"fd2521f9c62437b42113df23d1064f129cb7f7c19b96c8b40edffe46e580b765","first_computed_at":"2026-07-05T05:56:14.380472Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T05:56:14.380472Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"Z0ONpqzYsKwhDzvllE9GQatiEWUCmX9YE91CxXf8bEqOwZGQ6J3D45lgTgbW1YxY5vhKa9MhfB22dv6AtO06AA==","signature_status":"signed_v1","signed_at":"2026-07-05T05:56:14.380968Z","signed_message":"canonical_sha256_bytes"},"source_id":"2208.09016","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:d97814ab26a6fa5f7a29f8dd3764038dadcf909fe209a95b119e3d6f5e23f45a","sha256:58c1c5884b85c01661756249eca910c197f2ecc9bfca7ceb84b70f8e08364986"],"state_sha256":"d88bee02e89d1ac71eb7c59219c37c1f3d2a0a606c0d43572b8b827620dafdfe"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"LIBUV7uPWs6x5gce/5AICQH0IHwS7dZo5xXD6L4B1e5cIpiwWtbAmjsdfOxR2CiOmpVz7xwfshYS5kmpb9lABQ==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-09T07:04:49.327281Z","bundle_sha256":"d0285a55e62a8191aa559aeba59e5d0e23f9376ca8d3b155d52659884542351f"}}