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Merged
rvnminers-A-and-N merged 1 commit into from
Jul 26, 2026
Merged

feat(ui): predicted taste chips on neighbors/substitutes #227

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17 changes: 15 additions & 2 deletions training/predict.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1149,6 +1149,17 @@ def _ensure_sub_index():
_build_sub_index()


def _predicted_tastes_at(profiles, i):
"""The PREDICTED taste heads (score >= 0.5) for reference-set row i, from the profile matrix.
Lets neighbor / substitute cards show a taste read even when nothing is *documented* — the
taste columns are the first len(_CLASSIFIERS) of the profile vector. Marked predicted in the UI."""
if profiles is None:
return []
taste_heads = sorted(_CLASSIFIERS)
row = profiles[i]
return [t for j, t in enumerate(taste_heads) if float(row[j]) >= 0.5]


def structural_neighbors(smiles: str, k: int = 8, min_similarity: float = 0.0) -> dict:
"""STRUCTURAL neighbors: the k labeled molecules most structurally similar to the query
(Tanimoto over Morgan fingerprints), each with its known tastes. Structural look-alikes —
Expand All @@ -1158,7 +1169,7 @@ def structural_neighbors(smiles: str, k: int = 8, min_similarity: float = 0.0) -
if mol is None:
return {"error": f"unparseable SMILES: {smiles}"}
_ensure_sub_index()
fps, smis, tastes, _aromas, _profiles, _dims = _SUB_INDEX
fps, smis, tastes, _aromas, profiles, _dims = _SUB_INDEX
if not fps:
return {"neighbors": [], "note": "no reference set loaded (taste_master.parquet absent)"}
q = _MORGAN.GetFingerprint(mol)
Expand All @@ -1179,6 +1190,7 @@ def structural_neighbors(smiles: str, k: int = 8, min_similarity: float = 0.0) -
continue
neighbors.append({"smiles": smis[i], "similarity": round(float(sims[i]), 3),
"known_tastes": tastes[i],
"predicted_tastes": _predicted_tastes_at(profiles, i),
# confident aromas precomputed once in the index — reused so the
# endpoint never re-runs the 24 aroma heads per neighbor (8x ~1.3s saved)
"aromas": _aromas[i] if i < len(_aromas) else []})
Expand Down Expand Up @@ -1220,7 +1232,8 @@ def substitutes(smiles: str, k: int = 8) -> dict:
if ni is None or Chem.MolToInchiKey(ni).split("-")[0] == self_skel:
continue
subs.append({"smiles": smis[i], "profile_match": round(float(sims[i]), 3),
"known_tastes": tastes[i], "aromas": aromas[i] if i < len(aromas) else []})
"known_tastes": tastes[i], "predicted_tastes": _predicted_tastes_at(profiles, i),
"aromas": aromas[i] if i < len(aromas) else []})
if len(subs) >= k:
break
return {"query": Chem.MolToSmiles(mol), "substitutes": subs,
Expand Down
3 changes: 2 additions & 1 deletion training/workbench.html
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Original file line number Diff line number Diff line change
Expand Up @@ -177,6 +177,7 @@
.kt{display:flex;flex-wrap:wrap;gap:4px;margin-top:3px}
.rx-from{font-size:10px;color:var(--muted);line-height:1.3;margin-top:3px}
.kt .tchip{font-size:10px;font-weight:600;padding:1px 8px;border-radius:20px;color:#10140F;text-transform:capitalize}
.kt .tchip.pred{background:transparent!important;border:1px solid;font-weight:500}
.kt .muted{color:var(--muted);font-size:11px}
.browse{margin:22px 0 4px;border:1px solid #2C6E74;border-radius:12px;padding:15px 18px;background:linear-gradient(180deg,#15211F,#181D24)}
.browse-head{font-size:12px;font-weight:650;text-transform:uppercase;letter-spacing:.04em;color:var(--brand-2);margin:0 0 12px;display:flex;align-items:center;justify-content:space-between;gap:8px}
Expand Down Expand Up @@ -1416,7 +1417,7 @@ <h4>Software &amp; type</h4>
<div class="nb-name">${x.name||'—'}${x.gras?'<span class="nb-gras" title="Listed in a food-use reference (FDA Substances-Added-to-Food / EU flavourings) — a listing flag, not a GRAS or safety clearance">Food-listed</span>':''}</div>
${x.iupac?`<div class="nb-iupac">${x.iupac}</div>`:''}
<div class="s">${x.smiles}</div>
<div class="kt">${x.known_tastes.length?x.known_tastes.map(t=>`<span class="tchip" style="background:${TASTE_COLORS[t]||'var(--muted)'}">${t}</span>`).join(''):'<span class="muted">no known taste</span>'}</div>
<div class="kt">${(()=>{const doc=(x.known_tastes||[]).map(t=>`<span class="tchip" style="background:${TASTE_COLORS[t]||'var(--muted)'}">${t}</span>`);const pred=(x.predicted_tastes||[]).filter(t=>!(x.known_tastes||[]).includes(t)).map(t=>`<span class="tchip pred" style="color:${TASTE_COLORS[t]||'var(--muted)'};border-color:${TASTE_COLORS[t]||'var(--muted)'}" title="predicted taste (model)">${t} •</span>`);return [...doc,...pred].join('')||'<span class="muted">no taste read</span>';})()}</div>
${(x.aroma&&x.aroma.length)?`<div class="nb-aroma" title="aroma (found = documented, else predicted •)">${x.aroma.map(a=>`<span class="atag" style="color:${aromaColor(a.odor)};border-color:${aromaColor(a.odor)}44">${a.odor}${a.source==='predicted'?' •':''}</span>`).join('')}</div>`:''}
</div>
<div class="sim">${Math.round((x[scoreKey]||0)*100)}% match</div>
Expand Down
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