renkin 1.0.2 → 1.0.4

package/README.md

@@ -171,7 +171,7 @@ Use `--format mermaid` for GitHub/Notion-compatible flowcharts.
 
 ## Current Limitations
 
-Current release: **v1.0.2**.
+Current release: **v1.0.4**.
 
 ⚠️ The corrected 4,903-target v1.0.1 shared-stock comparison is complete. RENKIN
 recorded 591/4,903 primary successes (12.05%) versus AiZynthFinder 4.4.1's
@@ -411,7 +411,7 @@ for the full acceptance criteria and licensing split.
 |---|---|
 | **Pure Safe Rust** | `#![forbid(unsafe_code)]` on all crates — compiler-enforced, zero C/C++ dependencies |
 | **Search engine** | A\*/AND-OR tree search (Retro\*-equivalent, pluggable `MoleculeValueEstimator`/`ReactionPrior`) with `--beam-width N` for memory-bounded exploration and `rayon` parallel rule application (sequential fallback on wasm32) |
-| **Up to 50k reaction templates** | Auto-extracted from USPTO-50k/MIT via rdchiral; frequency-weighted priority (optional pure-Rust `tract-onnx` NN scorer via `--scorer`); `--templates` for custom sets |
+| **Up to 50k reaction templates** | Auto-extracted from USPTO-50k/MIT via rdchiral; frequency-weighted priority (optional pure-Rust `tract-onnx` NN scorer via `--scorer`, with ordering-only frequency blending via `--scorer-ordering-blend`); `--templates` for custom sets |
 | **Template quality tools** | `renkin template stats\|validate\|dedup\|explain\|coverage\|ids` — frequency distribution, validity, duplicates, per-template lookup, coverage rate, stable IDs |
 | **Stable template IDs + evidence sidecar** | Every template gets a stable `template_id` (`rule:<name>` / `smirks-sha256:<hex>`, independent of file order). Attach curated DOIs/patents, conditions, yields, and side-reaction warnings via a `--template-metadata sidecar.json`; matching steps get an `evidence` field — see [Template evidence metadata](#template-evidence-metadata) below. `schema_version: 2` sidecars can also attach `examples` (curated exact-substrate records, surfaced first in `--format explain`). Automatic yield/success prediction and literature search remain out of scope ([#41](https://github.com/kent-tokyo/renkin/issues/41)) |
 | **Ring-context safety guard** | `--ring-context-policy conservative --ring-context-sidecar <path>` — opt-in match-level filter that rejects an extracted template's ring-opening/closing disconnection when its historical training data never observed that bond as ring-forming/-breaking; default `disabled` (unchanged legacy behavior) — see [Issue #72](https://github.com/kent-tokyo/renkin/issues/72) |
@@ -477,6 +477,15 @@ USPTO-50k test set (4,907 molecules, full evaluation):
 
 > **Evaluation definition**: A molecule is *solved* if `find_routes` returns at least one route whose leaf precursors are all in the building block set, within depth=5 and beam=100. Ground-truth reactants from USPTO-50k are **not** checked — any commercially accessible route counts.
 
+### Current formal 200-target comparison (2026-09-08)
+
+The frozen VAL-200 shared-stock rerun found native routes for **134/200
+(67.0%)** targets for both RENKIN and AiZynthFinder 4.4.1. Under the paired
+strict validator-plus-stock metric, RENKIN found **134/200 (67.0%)** and
+AiZynthFinder **123/200 (61.5%)**, a +5.5pp point estimate. This is a fixed
+cohort result, not a universal superiority or experimental-yield claim.
+[Full report](data/comparison/formal_v1.0.3_candidate_20260908/formal_200_native_rstock_combined_v2_20260908/FORMAL_BENCHMARK_REPORT.md)
+
 ### Formal v1.0.1 shared-stock comparison (4,903 paired targets)
 
 | Arm | Primary route-to-shared-stock successes | Rate |

package/package.json

@@ -5,7 +5,7 @@
     "kent-tokyo <kent-tokyo@users.noreply.github.com>"
   ],
   "description": "Ultra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3",
-  "version": "1.0.2",
+  "version": "1.0.4",
   "license": "MIT",
   "repository": {
     "type": "git",