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<html lang="ko">
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<title>LEADBOARD โ ์ ์ฝ ์์ธก ๋๊ตฌ ์ํ๋</title>
<meta name="description" content="One yardstick, per discipline, for drug prediction tools. Baselines and experimental error published in advance.">
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ํ๋๋ฐ, ๋ฐ์ head ๊ฐ ์์ผ๋ฉด
๊ทธ๊ฒ๋ค์ด doctype ์์ ๋์ด๊ณ ํ์ด์ง ์ ์ฒด๊ฐ ์ฟผํฌ ๋ชจ๋๋ก ๋จ์ด์ง๋ค. -->
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box-shadow:var(--sh);margin:18px 0}
table{width:100%;border-collapse:collapse;font-size:13.5px}
th{text-align:right;font-weight:650;color:var(--muted);font-size:10.5px;letter-spacing:.08em;
text-transform:uppercase;padding:13px;border-bottom:1px solid var(--line);white-space:nowrap}
th:first-child,td:first-child{text-align:center;width:48px}
th:nth-child(2),td:nth-child(2),th:nth-child(3),td:nth-child(3){text-align:left}
td{padding:13px;border-bottom:1px solid var(--line);text-align:right;
font-family:var(--m);font-variant-numeric:tabular-nums;white-space:nowrap}
td:nth-child(2){font-family:inherit;font-weight:680}
tbody tr:last-child td{border-bottom:0}
tbody tr:hover td{background:var(--bg2)}
tr.base td{color:var(--muted)}
.rk{display:inline-flex;width:25px;height:25px;align-items:center;justify-content:center;
border-radius:8px;background:var(--bg2);font-size:12px;font-weight:750}
.rk.g1{background:#f0c44a26;color:#9c7710}.rk.g2{background:#aab4c426;color:#77828f}
.rk.g3{background:#c9885526;color:#95612f}
.gain{color:var(--good);font-weight:700}
.loss{color:var(--bad);font-weight:700}
.sub2{font-size:11.5px;color:var(--muted);font-family:inherit;font-weight:400;margin-top:3px}
.cc .bl{font-size:12.5px;color:var(--acc);font-weight:600;margin:-1px 0 6px}
.blurbig{font-size:17px;color:var(--ink2);font-weight:600;margin:2px 0 8px}
.mini{display:inline-block;height:6px;border-radius:3px;background:var(--acc);opacity:.5;
vertical-align:middle;margin-right:7px}
.fig{background:var(--card);border:1px solid var(--line);border-radius:14px;padding:19px 21px;
margin:16px 0;font-family:var(--m);font-size:13px;line-height:1.95;overflow-x:auto;box-shadow:var(--sh)}
.fig .n{color:var(--acc);font-weight:750}
.note{background:var(--warnbg);border:1px solid var(--warnln);border-radius:13px;
padding:15px 18px;font-size:14.5px;margin:18px 0;color:var(--ink2);line-height:1.65}
.note.ok{background:var(--goodbg);border-color:color-mix(in srgb,var(--good) 30%,transparent)}
.note.n{background:var(--card);border-color:var(--line)}
.kv{display:grid;grid-template-columns:190px 1fr;gap:10px 18px;font-size:14px;margin:15px 0}
.kv dt{color:var(--muted)}.kv dd{margin:0;font-family:var(--m);font-size:13px;word-break:break-word}
label{display:block;font-size:13.5px;font-weight:680;margin:17px 0 6px}
.hint{font-size:12px;color:var(--muted);font-weight:400}
input[type=text],textarea{width:100%;padding:12px 14px;border:1px solid var(--line2);
border-radius:11px;background:var(--card);color:var(--ink);font-family:var(--m);font-size:13px}
input:focus,textarea:focus{outline:2px solid color-mix(in srgb,var(--acc) 45%,transparent);
outline-offset:-1px;border-color:var(--acc)}
.drop{border:2px dashed var(--line2);border-radius:13px;padding:30px;text-align:center;
color:var(--muted);font-size:14px;cursor:pointer;transition:.15s}
.drop:hover,.drop.hot{border-color:var(--acc);background:var(--soft);color:var(--acc)}
.steps{counter-reset:s;list-style:none;padding:0;margin:18px 0}
.steps li{counter-increment:s;position:relative;padding:0 0 26px 46px;border-left:2px solid var(--line);margin-left:15px}
.steps li:last-child{border-left-color:transparent;padding-bottom:0}
.steps li::before{content:counter(s);position:absolute;left:-16px;top:-3px;width:30px;height:30px;
border-radius:50%;background:var(--soft);color:var(--acc);font-weight:750;font-size:13px;
display:flex;align-items:center;justify-content:center;font-family:var(--m);border:3px solid var(--bg)}
.steps b{display:block;font-size:16px;margin-bottom:4px}
ol.cl{list-style:none;counter-reset:c;padding:0;margin:18px 0;
display:grid;grid-template-columns:repeat(auto-fill,minmax(330px,1fr));gap:0}
ol.cl li{counter-increment:c;position:relative;padding:16px 16px 16px 52px;border-top:1px solid var(--line)}
ol.cl li::before{content:counter(c);position:absolute;left:8px;top:16px;width:30px;height:30px;
border-radius:9px;background:var(--soft);color:var(--acc);font-weight:750;font-size:13px;
display:flex;align-items:center;justify-content:center;font-family:var(--m)}
ol.cl b{display:block;font-size:15px;margin-bottom:3px}
ol.cl span{font-size:13px;color:var(--muted);line-height:1.5}
.skel{height:150px;border-radius:16px;background:linear-gradient(90deg,var(--bg2),var(--card),var(--bg2));
background-size:200% 100%;animation:sh 1.3s infinite}
@keyframes sh{0%{background-position:200% 0}100%{background-position:-200% 0}}
footer{margin-top:88px;padding:28px 0 64px;border-top:1px solid var(--line);
font-size:13px;color:var(--muted);display:flex;gap:20px;flex-wrap:wrap;align-items:center}
@media(max-width:640px){
.kv{grid-template-columns:1fr}.kv dt{margin-top:8px}
.trow,.taxis{grid-template-columns:78px 1fr 48px;gap:8px;font-size:12px}}
</style>
</head>
<body>
<nav><div class="in">
<a class="lg" href="#/">LEAD<i>BOARD</i></a>
<span class="chip g" id="spec">v1.1</span>
<span class="sp"></span>
<button class="lang" id="lang"></button>
<span id="who" style="font-size:13px;color:var(--muted)"></span>
</div></nav>
<div class="sib"><div class="in" id="sibbar"></div></div>
<div id="app"><div class="wrap"><div class="skel" style="margin-top:70px"></div></div></div>
<footer class="wrap" id="foot"></footer>
<script src="i18n.js"></script>
<script>
const $=s=>document.querySelector(s), app=$("#app");
const f=(x,d=3)=>(x==null||isNaN(x))?"โ":Number(x).toFixed(d);
const esc=s=>String(s??"").replace(/[&<>"]/g,c=>({"&":"&","<":"<",">":">",'"':"""}[c]));
const W=h=>`<div class="wrap">${h}</div>`;
/* ์ ์ถ์๋ ํ๊น
ํ์ด์ค ๊ณ์ ์ด๋ค. ์ด๋ฆ๋ง ์ ์ผ๋ฉด ๋๊ตฌ์ธ์ง ํ์ธํ ๊ธธ์ด ์๋ค. */
const hfUser=u=>u&&u!=="โ"
?`<a href="https://huggingface.co/${encodeURIComponent(u)}" target="_blank" rel="noopener">${esc(u)}</a>`
:"โ";
let CATS=null, ME={user:null}, BOARDS={}, L=null, t=null;
/* ์ธ์ด ๊ฒฐ์ ์์: ์ ์ฅ๋ ์ ํ โ ๋ธ๋ผ์ฐ์ ์ค์ โ ์์ด.
๋ธ๋ผ์ฐ์ ๋ฅผ ๋จผ์ ๋ณด๋ฉด ํ ๋ฒ ๊ณ ๋ฅธ ์ ํ์ด ์๋ก๊ณ ์นจ๋ง๋ค ๋ค์งํ๋ค. */
function pickLang(){
const saved=localStorage.getItem("lb-lang");
if(saved && window.T[saved]) return saved;
return (navigator.language||"").toLowerCase().startsWith("ko") ? "ko" : "en";
}
function setLang(l){
L=l; t=window.T[l];
localStorage.setItem("lb-lang", l);
document.documentElement.lang=t.htmlLang;
document.title=t.title;
$("#lang").textContent=t.langBtn;
paintChrome();
route();
}
function paintChrome(){
$("#who").innerHTML=ME.user?`${esc(ME.user.user)} ยท <a href="/logout">${t.logout}</a>`
:(ME.login_enabled?`<a href="/login?next=${encodeURIComponent(location.hash||"#/")}">${t.login}</a>`:"");
$("#sibbar").innerHTML=`<span class="lb">${t.sib}</span>
<a href="https://huggingface.co/spaces/FINAL-Bench/open-discovery-challenge">
๐งช Open Discovery Challenge <span>${t.sibOdc}</span></a>
<a href="https://huggingface.co/spaces/FINAL-Bench/open-materials-challenge">
๐ Open Materials Challenge <span>${t.sibOmc}</span></a>`;
$("#foot").innerHTML=`<span>LEADBOARD ยท FINAL-Bench / VIDRAFT</span>
<span class="dim">${t.srcLabel} <a href="https://www.ebi.ac.uk/chembl/">ChEMBL</a> ยท
<a href="https://creativecommons.org/licenses/by-sa/3.0/">CC BY-SA 3.0</a></span>
<span class="sp"></span><a href="/api/health">API</a>
<a href="https://huggingface.co/spaces/FINAL-Bench/open-discovery-challenge">ODC</a>
<a href="https://huggingface.co/spaces/FINAL-Bench/open-materials-challenge">OMC</a>`;
}
async function j(u,o){const r=await fetch(u,o);if(!r.ok)throw new Error(await r.text());return r.json();}
/* โโโ ์ธก์ ํ๊ณ ์งํ โโโ */
function terrain(items,link){
const MAX=3.0, pc=v=>Math.min(100,100*v/MAX);
return `<div class="terr">${items.map(b=>{
const inside=b.ratio<1.0;
const nm=link?`<a href="#/b/${encodeURIComponent(b.board)}">${esc(b.board)}</a>`:esc(b.board);
return `<div class="trow"><div class="nm">${nm}</div>
<div class="trk"><div class="fill ${inside?"in":""}" style="width:${pc(b.ratio)}%"></div>
<div class="one" style="left:${pc(1)}%"></div></div>
<div class="v ${inside?"in":""}">${f(b.ratio,2)}ร</div></div>`;}).join("")}
<div class="taxis"><span></span><span class="lbl">
<i>0</i><i>โ ${t.terrLeft} ยท 1.0 ยท ${t.terrRight} โ</i><i>${MAX.toFixed(1)}</i>
</span><span></span></div></div>`;
}
/* ๋ถ๋ฅ ์ ์ฉ ๋ถ๋ฌธ์ MAE ๊ธฐ์ค์ ์ด ์๋ค. ๊ทธ๋ฐ ๋ถ๋ฌธ์ 0 ์ผ๋ก ์ฒ๋ฆฌํ๋ฉด ์งํ๋ ๋งจ ์ผ์ชฝ์
๋ถ์ด "์ธก์ ํ๊ณ์ ๋๋ฌํ๋ค"๋ก ๋ณด์ธ๋ค. ์ฌ์ง ๋ชปํ ๊ฒ๊ณผ ์ฌ์ ์์ ๊ฒ์ ๋ค๋ฅด๋ฏ๋ก ๋น์ด๋ค. */
const blurb=b=>esc(L==="ko"?(b.blurb||""):(b.blurb_en||b.blurb||""));
/* ๋ถ๋ฌธ๋ง๋ค ์ฃผ์งํ๊ฐ ๋ค๋ฅด๋ค. ํ์ ์ ํ ๊ณณ์๋ง ๋๋ค.
ํ๋ฉด์ด MAE ๋ง ์๊ณ ์์ด์, ํ๋กํ์ผ ์๊ด์ผ๋ก ์ฑ์ ๋๋ Phenotype ์ด "ํ์ต ๊ธฐ์ค์ ์ด
์์ ์์ธก์ 0.003 ์ฐจ์ด๋ก ๊ฐ์ ํ ์ด๊ธด๋ค"๋ก ๋ณด์๋ค. ์ค์ ์งํ๋ก๋ 0.092 ๋ 0.159 ๋ก
์ก์ ๋ฐ๋ฅ์ 7.6๋ฐฐ ์ฐจ์ด๋ค. ์งํ๋ฅผ ์๋ชป ๋์ฐ๋ฉด ๋ถ๋ฌธ์ด ๊ณ ์ฅ ๋ ๊ฒ์ฒ๋ผ ์ฝํ๋ค. */
const metricOf=b=>{
if((b||{}).metric==="profile_corr") return {key:"profile_corr",hb:true,label:"ํ๋กํ์ผ ์๊ด"};
const bl=Object.values((b||{}).baselines||{});
if(bl.length&&bl.every(v=>v.mae==null)&&bl.some(v=>v.auroc!=null))
return {key:"auroc",hb:true,label:"AUROC"};
return {key:"mae",hb:false,label:"MAE"};
};
const metricLabel=b=>{const m=metricOf(b);
return L==="ko"?(m.label+" ("+(m.hb?"๋์์๋ก":"๋ฎ์์๋ก")+" ์ข์)")
:(m.label+" ("+(m.hb?"higher":"lower")+" is better)");};
const blScore=(b,v)=>v?v[metricOf(b).key]:null;
/* ์ธก์ ํ๊ณ๋น๋ ์ค์ฐจ ์งํ ์์์๋ง ๋ป์ด ์๋ค. ์๊ด ๋ถ๋ฌธ์์ MAE ๋ก ๊ณ์ฐํ๋ฉด
3.40/0.0088 = 385 ๊ฐ์ ๋ฌด์๋ฏธํ ์๊ฐ ๋์จ๋ค. ์ฌ์ง ๋ชปํ ๊ฒ์ ๋น์ด๋ค. */
const ratioOf=b=>{
const nf=(b.noise_floor||{}).sd_single;
if(metricOf(b).key!=="mae"||!nf) return null;
const maes=Object.values(b.baselines||{}).map(v=>v.mae).filter(v=>v!=null);
if(!maes.length) return null;
return Math.min(...maes)/nf;
};
async function boot(){
try{ME=await j("/api/me");}catch(e){}
CATS=await j("/api/categories");
CATS.categories.forEach(c=>(c.board_cards||[]).forEach(b=>BOARDS[b.board]=b));
$("#spec").textContent=CATS.spec;
$("#lang").onclick=()=>setLang(L==="ko"?"en":"ko");
setLang(pickLang());
}
addEventListener("hashchange",route);
function route(){
if(!t)return;
const p=(location.hash||"#/").slice(2).split("/").filter(Boolean);scrollTo(0,0);
if(!p.length)return hub();
if(p[0]==="c")return category(p[1]);
if(p[0]==="b")return board(decodeURIComponent(p[1]),p[2]||"rank");
hub();
}
/* โโโ ํ๋ธ โโโ */
function hub(){
const T0=CATS.totals, bs=Object.values(BOARDS);
const items=bs.map(b=>({board:b.board,ratio:ratioOf(b)}))
.filter(x=>x.ratio!=null).sort((a,b)=>a.ratio-b.ratio);
const inside=items.filter(x=>x.ratio<1.3).length;
const lost=bs.filter(b=>b.beats_constant===false).length;
app.innerHTML=W(`
<div class="hero">
<h1 class="brand">LEAD<i>BOARD</i></h1>
<p class="subttl">${t.heroKicker}</p>
<p class="tag">${t.heroTag}</p>
<p class="lede">${t.heroLede}</p>
<div class="stats">
<div class="stat"><b id="st_subs">โ</b><span>${t.statSubs}</span></div>
<div class="stat"><b>${T0.open}</b><span>${t.statBoards}</span></div>
<div class="stat"><b>${bs.reduce((s,b)=>s+b.n_test,0).toLocaleString()}</b><span>${t.statCompounds}</span></div>
<div class="stat"><b>${CATS.categories.filter(c=>c.open).length}</b><span>${t.statFields}</span></div>
<div class="stat"><b>8</b><span>${t.statClauses}</span></div>
<div class="stat"><b>${T0.planned}</b><span>${t.statPlanned}</span></div>
</div>
</div>
<div class="sec"><h2>${t.secWhy}</h2>
<div class="prose"><p>${t.why1}</p><p>${t.why2}</p><p>${t.why3}</p>
<p class="cite">${t.whyCite}</p></div></div>
<div class="sec"><h2>${t.secFound}</h2>
<p class="lead2">${t.secFoundLead}</p>
<div class="finds">
<div class="find"><b>${t.found1t}</b><p>${t.found1d}</p></div>
<div class="find"><b>${t.found2t}</b><p>${t.found2d}</p></div>
<div class="find"><b>${t.found3t}</b><p>${t.found3d}</p></div>
</div></div>
<div class="sec"><h2>${t.secLeaders}</h2><p class="lead2">${t.secLeadersLead}</p>
<div id="leaders"><div class="skel" style="height:200px"></div></div></div>
<div class="sec prizebox" id="prizebox"></div>
<div class="sec"><h2>${t.secBrowse}</h2><p class="lead2">${t.secBrowseLead}</p>
<div class="grid">${CATS.categories.map(cardHTML).join("")}</div></div>
<div class="sec"><h2>${t.secEvidence}</h2>
<p class="lead2">${t.secEvidenceLead} ${t.insideCount(inside)}</p>
${terrain(items,true)}
${lost?`<div class="note">${t.lostNote(lost)}</div>`:""}</div>
<div class="sec"><h2>${t.secHow}</h2>
<ol class="steps">
<li><b>${t.how1t}</b><p class="dim" style="font-size:14px">${t.how1d}</p></li>
<li><b>${t.how2t}</b><p class="dim" style="font-size:14px">${t.how2d}</p></li>
<li><b>${t.how3t}</b><p class="dim" style="font-size:14px">${t.how3d}</p></li>
</ol></div>
<div class="sec"><h2>${t.secMetric}</h2>
<dl class="defs">
<dt>MAE</dt><dd>${t.mMae}</dd>
<dt>AUROC</dt><dd>${t.mAuroc}</dd>
<dt>PR-AUC</dt><dd>${t.mPrauc}</dd>
<dt>${t.noiseH}</dt><dd>${t.mNoise}</dd>
<dt>${t.ratioLabel}</dt><dd>${t.mRatio}</dd>
<dt>${t.thLeak}</dt><dd>${t.mLeak}</dd>
</dl></div>
<div class="sec"><h2>${t.secMethod}</h2><p class="lead2">${t.secMethodLead}</p>
<ol class="cl">${t.clauses.map(([a,b])=>`<li><b>${a}</b><span>${b}</span></li>`).join("")}</ol></div>
<div class="sec"><h2>${t.secOwn}</h2>
<div class="prose"><p>${t.own1}</p><p>${t.own2}</p><p>${t.own3}</p></div></div>
<div class="sec"><h2>${t.secData}</h2>
<div class="note n">${t.dataNote}<br><br>
${t.srcLabel} ยท <a href="https://www.ebi.ac.uk/chembl/">ChEMBL_37 (EMBL-EBI)</a> ยท
<a href="https://creativecommons.org/licenses/by-sa/3.0/">CC BY-SA 3.0 Unported</a></div></div>`);
paintLeaders();
}
/* ๋ถ๋ฌธ๋ณ 1์ ํ. ๋น๋๊ธฐ๋ก ์ฑ์ด๋ค - ์์ฅ์ ๋ถ๋ฌธ ์๋งํผ ์ฝ์ด์ผ ํด์ ์ฒซ ๊ทธ๋ฆผ์ ๋ง์ผ๋ฉด ์ ๋๋ค. */
/* ์๊ธ ์๋ด. ์์ํ๋ง ์๊ณ ์ ์ง๊ธ ํด์ผ ํ๋์ง๊ฐ ์์ด 29๋ถ๋ฌธ์ด ๋น์ด ์์๋ค. */
function renderPrize(d){
const el=$("#prizebox"); if(!el||!d||!d.prize) return;
const p=d.prize, s=d.standing||[];
el.innerHTML=`<h2>${t.prizeH}</h2>
<div class="amt">$${p.amount_usd.toLocaleString()} <small>USD</small></div>
<p>${t.prizeLead(p.amount_usd.toLocaleString(), p.closes)}</p>
<p>${t.prizeRule(p.n_boards)}</p>
<div class="cand"><b>${t.prizeStanding}</b> โ ${
s.length? s.slice(0,6).map(x=>`${esc(x.user)} <span class="dim">(${t.prizeFirsts(x.firsts)})</span>`).join(" ยท ")
: t.prizeNone}</div>
<div class="fine">${t.prizeHost}</div>`;
}
async function paintLeaders(){
const el=$("#leaders"); if(!el)return;
let d; try{ d=await j("/api/leaders"); }catch(e){ el.innerHTML=""; return; }
renderPrize(d);
// ์ ์ถ ์๋ ์์ฅ์ ํ์ด์ผ ๋์ค๋ฏ๋ก ์์ ์๋ต์ ์ค๋ ค ์จ๋ค. ์คํจํ๋ฉด - ๋ก ๋๋ค.
// 0 ์ผ๋ก ๋๋ฉด "์๋ฌด๋ ์ ๋๋ค"๋ก ์ฝํ๋๋ฐ, ๊ทธ๊ฒ๊ณผ "๋ชป ์
๋ค"๋ ๋ค๋ฅด๋ค.
const se = $("#st_subs");
if (se) se.textContent = (d.submissions==null) ? "โ" : d.submissions.toLocaleString();
const rows=d.rows.map(r=>{
const ld=r.leader; // ์ ์ญ L ์ ์ธ์ด๋ค. ๊ฐ๋ฆฌ์ง ์๋๋ค
// ์ ์๋ ๋ถ๋ฌธ๋ง๋ค ์ฃผ์งํ๊ฐ ๋ค๋ฅด๋ค. ํ๊ท ๋ถ๋ฌธ์ MAE, ๋ถ๋ฅ ์ ์ฉ ๋ถ๋ฌธ์ AUROC.
const hb=!!r.higher_better;
const score=ld?(ld.score!=null?ld.score:(hb?ld.auroc:ld.mae)):null;
const bas=r.baseline_best_score!=null?r.baseline_best_score
:(hb?r.baseline_best_auroc:r.baseline_best);
let vs="โ";
if(ld&&score!=null&&bas!=null){
const better=hb?score>bas:score<bas;
const gap=hb?(score-bas):(bas-score);
vs=`<span class="${better?"gain":"loss"}">${better?"โฒ":"โผ"} ${Math.abs(gap).toFixed(3)}</span>`;
}
return `<tr>
<td style="text-align:left"><a href="#/b/${encodeURIComponent(r.board)}">${esc(r.board)}</a>
<span class="chip g" style="margin-left:6px">${r.split_grade}/${r.answer_grade}</span>
<div class="sub2">${esc(L==="ko"?(r.blurb||""):(r.blurb_en||r.blurb||""))}</div></td>
<td style="text-align:left">${ld?esc(ld.method):`<span class="dim">${t.noLeader}</span>`}</td>
<td style="text-align:left">${ld?hfUser(ld.user):"โ"}</td>
<td>${score!=null?f(score):"โ"}</td>
<td>${vs}</td>
<td>${(r.n_test||0).toLocaleString()}</td></tr>`;}).join("");
el.innerHTML=`<div class="tw"><table><thead><tr>
<th style="text-align:left;width:auto">${t.thBoard}</th>
<th style="text-align:left">${t.thBest}</th><th style="text-align:left">${t.thUser}</th>
<th>${t.thScore}</th><th>${t.thVs}</th><th>${t.thN}</th></tr></thead>
<tbody>${rows}</tbody></table></div>
<p class="dim" style="font-size:13px">${d.held?t.leadersSome(d.held,d.n):t.leadersEmpty(d.n)}</p>`;
}
function cardHTML(c){
const on=c.open>0, bs=c.board_cards||[];
const tot=bs.reduce((s,b)=>s+b.n_test,0);
const inner=`<div class="ico">${c.icon}</div>
<div class="nm">${esc(L==="ko"?c.name:c.en)}
<span class="chip ${on?"ok":"g"}">${on?t.openN(c.open):t.prep}</span></div>
<div class="ds">${esc(L==="ko"?c.desc:(c.desc_en||c.desc))}</div>
<div class="mt"><span>${t.cardBoards(c.open,c.planned)}</span>
<span>${tot?t.cardCompounds(tot.toLocaleString()):"โ"}</span></div>`;
return on?`<a class="cc" href="#/c/${c.id}">${inner}</a>`:`<div class="cc off">${inner}</div>`;
}
/* โโโ ๋ถ์ผ โโโ */
function category(id){
const c=CATS.categories.find(x=>x.id===id); if(!c)return hub();
const bs=(c.board_cards||[]).slice().sort((a,b)=>b.n_test-a.n_test);
const items=bs.map(b=>({board:b.board,ratio:ratioOf(b)}))
.filter(x=>x.ratio!=null).sort((a,b)=>a.ratio-b.ratio);
const nm=L==="ko"?c.name:c.en;
app.innerHTML=W(`
<div class="crumb"><a href="#/">${t.all}</a> โบ ${esc(nm)}</div>
<h1 class="ttl">${c.icon} ${esc(nm)}</h1>
<p class="lede">${esc(L==="ko"?c.desc:(c.desc_en||c.desc))}</p>
<div class="stats" style="margin-top:26px">
<div class="stat"><b>${c.open}</b><span>${t.statBoards}</span></div>
<div class="stat"><b>${bs.reduce((s,b)=>s+b.n_test,0).toLocaleString()}</b><span>${t.statCompounds}</span></div>
<div class="stat"><b>${c.planned}</b><span>${t.statPlanned}</span></div></div>
${bs.length?`
<div class="sec"><h2>${t.secBrowse}</h2>
${bs.some(x=>x.starter)?`<p class="lead2">${t.starterLead}</p>`:""}
<div class="grid">${bs.slice().sort((a,b)=>(b.starter?1:0)-(a.starter?1:0)).map(boardMini).join("")}</div></div>
<div class="sec"><h2>${t.secEvidence}</h2><p class="lead2">${t.secEvidenceLead}</p>
${terrain(items,true)}</div>`
:`<div class="note">${t.emptyCat}</div>`}`);
}
function boardMini(b){
const bl=b.baselines[b.best_baseline]||{};
return `<a class="cc" href="#/b/${encodeURIComponent(b.board)}">
<div class="nm">${esc(b.board)}<span class="chip">${b.split_grade}/${b.answer_grade}</span>${
b.starter?`<span class="chip st1">${t.starterTag}</span>`:""}</div>
<div class="bl">${blurb(b)}</div>
<div class="ds">${t.cardCompounds(b.n_test.toLocaleString())} ยท ${t.noiseH} ${f((b.noise_floor||{}).sd_single)}<br>
${esc(b.best_baseline)} ${f(blScore(b,bl))}</div>
<div class="mt"><span>${esc(b.source)}</span><span>${ratioOf(b)==null?"โ":f(ratioOf(b),2)+"ร"}</span></div></a>`;
}
/* โโโ ๋ถ๋ฌธ โโโ */
async function board(name,tab){
const b=BOARDS[name]||await j("/api/board/"+encodeURIComponent(name));
const cat=CATS.categories.find(c=>(c.boards||[]).includes(name));
const cn=cat?(L==="ko"?cat.name:cat.en):"";
const TT=[["rank",t.tabRank],["submit",t.tabSubmit],["guide",t.tabGuide],["info",t.tabInfo]];
app.innerHTML=W(`
<div class="crumb"><a href="#/">${t.all}</a> โบ <a href="#/c/${cat?cat.id:""}">${esc(cn)}</a> โบ ${esc(b.board)}</div>
<h1 class="ttl">${esc(b.board)}<span class="chip">${b.split_grade}/${b.answer_grade}</span></h1>
<p class="blurbig">${blurb(b)}</p>
<p class="lede">${esc(b.source)} ยท ${esc(b.type)} ยท
${t.cardCompounds(b.n_test.toLocaleString())} ยท ${t.noiseH} <b>${f(b.noise_floor.sd_single)}</b></p>
<div class="pills">${TT.map(([k,l])=>
`<a class="pilltab ${k===tab?"on":""}" href="#/b/${encodeURIComponent(name)}/${k}">${l}</a>`).join("")}</div>
<div id="pane"><div class="skel" style="margin-top:20px"></div></div>`);
if(tab==="rank")return paneRank(b);
if(tab==="submit")return paneSubmit(b);
if(tab==="guide")return paneGuide(b);
paneInfo(b);
}
async function paneRank(b){
const d=await j(`/api/board/${encodeURIComponent(b.board)}/leaderboard`);
const nf=d.noise_floor, ent=d.rows.filter(r=>r.kind!=="baseline");
const worst=Math.max(...d.rows.map(r=>r.mae||0))||1;
const leak=l=>l==="high"?`<span class="chip bd">${t.leakHigh}</span>`
:l==="elevated"?`<span class="chip wr">${t.leakElev}</span>`:`<span class="chip g">โ</span>`;
const rows=d.rows.map(r=>{
const g=r.rank&&r.rank<=3?` g${r.rank}`:"";
const w=Math.max(4,58*(r.mae||0)/worst);
return `<tr class="${r.kind!=="entry"?"base":""}">
<td>${r.rank?`<span class="rk${g}">${r.rank}</span>`:"ยท"}</td>
<td>${esc(r.method)}</td><td>${r.kind==="entry"?hfUser(r.user):esc(r.user)}</td>
<td><span class="mini" style="width:${w}px"></span>${f(r.mae)}</td>
<td>${f(r.auroc)}</td><td>${f(r.prauc)}</td>
<td>${r.kind==="baseline"?`<span class="chip g">${t.baseline}</span>`:leak(r.leak)}</td>
<td>${r.kind==="baseline"?"โ":r.kind==="reference"?`<span class="chip wr">${t.reference}</span>`
:(r.verified?`<span class="chip ok">${t.verified}</span>`
:`<span class="chip g">${t.submitted}</span>`)}</td></tr>`;}).join("");
$("#pane").innerHTML=`
<div class="tw"><table><thead><tr><th>${t.thRank}</th><th>${t.thMethod}</th><th>${t.thUser}</th>
<th>MAE</th><th>AUROC</th><th>PR-AUC</th><th>${t.thLeak}</th><th>${t.thGrade}</th></tr></thead>
<tbody>${rows}</tbody></table></div>
<div class="note">${t.noiseNote(f(nf))}</div>
<p class="dim" style="font-size:13px">${ent.length
? t.updated(new Date(d.updated*1000).toLocaleString(L==="ko"?"ko-KR":"en-GB"))
: t.noEntries}</p>`;
}
/* ๋ถ๋ฌธ ๊ฐ์ด ์ฑ์์ง ์ฐธ์ฌ ๊ฐ์ด๋. ์ผ๋ฐ๋ฌธ์ผ๋ก ๋๋ฉด ์ฐธ๊ฐ์๊ฐ ์๊ธฐ ๋ถ๋ฌธ์ ๋ง๊ฒ ๊ณ ์ณ์ผ ํ๊ณ ,
๋๋ถ๋ถ ๊ทธ ๋จ๊ณ์์ ๋จ์ด์ง๋ค. */
/* ์์ธก ํ์ผ์ ์ฐ๋ ๋ถ๋ถ. ๋ถ๋ฌธ์ด ์ถ์ ์ฌ๋ฌ ๊ฐ ์๊ตฌํ๋ฉด CSV ํ ์นธ์ ๋ด์ ์ ์๋ค.
์ ์๋ ๋ค ๊ฐ์ ์คํํฐ๊ฐ ๋ชจ๋ ์ค์นผ๋ผ CSV ๋ฅผ ์ฐ์ด์, ์ถ ๋ถ๋ฌธ ์ฐธ๊ฐ์๋ ์์ ๋ฅผ
๊ทธ๋๋ก ๋ฐ๋ผ ํ๋ฉด ๋ฐ๋์ ๋งํ๋ค (2026-09-08 ์ฐธ๊ฐ์ ์ ๋ณด). ํ ๊ณณ์ ๋ชจ์๋ค. */
function saveBlock(b){
if(!b.axes) return [
`with open("predictions.csv", "w") as f:`,
` f.write("compound_id,prediction\\n")`,
` for c, v in zip(test["compounds"], p):`,
` f.write("%s,%.4f\\n" % (c["compound_id"], v))`];
return [
`# ์ด ๋ถ๋ฌธ์ ํํฉ๋ฌผ๋ง๋ค ์ถ์ด ${b.axes}๊ฐ๋ค. ๋ชจ๋ธ๋ ${b.axes}๊ฐ๋ฅผ ๋ด์ผ ํ๋ค`,
`# (์: MultiOutputRegressor ๋ก ๊ฐ์ธ๊ฑฐ๋ ์ถ๋ง๋ค ๋ฐ๋ก ํ์ต).`,
`out = {c["compound_id"]: [round(float(x), 4) for x in v]`,
` for c, v in zip(test["compounds"], p)}`,
`json.dump(out, open("predictions.json", "w"))`];
}
function promptFor(b){
const nf=(b.noise_floor||{}).sd_single;
const mk=metricOf(b);
const bl=Object.entries(b.baselines||{})
.map(([k,v])=>` ${k}: ${mk.label} ${f(v[mk.key])}`).join("\n");
const unit = b.type && b.type.indexOf("logS")>=0
? "logS = log10(์ฉํด๋ in mol/L)"
: b.threshold==null ? "๋ถ๋ฌธ ์ ์๊ฐ" : "p ์ค์ผ์ผ = -log10(๋๋ in M)";
return [
`๋๋ ์ ์ฝ ์์ธก ๋๊ตฌ ์ํ๋ LEADBOARD ์ "${b.board}" ๋ถ๋ฌธ์ ์ฐธ๊ฐํ๋ค.`,
`์๋ ์กฐ๊ฑด๋๋ก ์์ธก ํ์ผ์ ๋ง๋๋ Python ์คํฌ๋ฆฝํธ๋ฅผ ์์ฑํด ๋ฌ๋ผ.`,
``,
`[๊ณผ์ ]`,
` ์
๋ ฅ ${b.board.toLowerCase()}_test.json โ compound_id ์ SMILES ๋ง ๋ค์ด ์๋ค (${b.n_test}๊ฐ)`,
b.axes ? ` ์ถ๋ ฅ predictions.json โ {compound_id: [์ซ์ ${b.axes}๊ฐ]} ํํ`
: ` ์ถ๋ ฅ predictions.csv โ ๋ ์ด: compound_id,prediction`,
` ์์ธก๊ฐ ${unit}`,
b.target && b.target!=="โ" ? ` ๋์ ${b.target} ยท ${b.type}` : ` ๋์ ${b.type}`,
``,
`[ํ์ต ์๋ฃ]`,
b.cut ? ` ChEMBL ์์ ${b.target} ์ ${b.type} ํ์ฑ์ ๋ฐ์ ์ด๋ค.` : ` ๊ณต๊ฐ ์๋ฃ๋ฅผ ์ง์ ํ๋ ์ด์
ํด ์ด๋ค.`,
b.cut ? ` โ
${b.cut}๋
์ดํ ์ฒ์ ๋ณด๊ณ ๋ ํํฉ๋ฌผ์ ํ์ต์ ๋ฃ์ง ๋ง ๊ฒ โ ๊ทธ๊ฒ์ด ํ
์คํธ์
์ด๋ค.` : ``,
` ๊ฐ์ ํํฉ๋ฌผ์ด ์ฌ๋ฌ ๋
ผ๋ฌธ์ ์์ผ๋ฉด InChIKey ๋ก ์ ์ด ์ค์๊ฐ์ ์ธ ๊ฒ.`,
``,
`[์ ์ฝ]`,
` ๋ฐฉ๋ฒ์ ์ ํ์ ์๋ค. ์ง๋ฌธ+ํธ๋ฆฌ, ๊ทธ๋ํ ์ ๊ฒฝ๋ง, ์ฌ์ ํ์ต ๋ชจ๋ธ, ๋ฌผ๋ฆฌ ๊ณ์ฐ ๋ชจ๋ ๊ฐ๋ฅ.`,
` ์ ๋ต์ ์กฐํํด ์ฑ์ฐ์ง ๋ง ๊ฒ. ์์ธก๊ฐ์ด ์ค์ธก๊ณผ ์์ ์๋ฆฌ๊น์ง ์ผ์นํ๋ ๋ฐ๋๋ฅผ ๊ฒ์ฌํ๋ค.`,
``,
`[ํ๊ฐ]`,
` ์ฃผ์งํ ${metricLabel(b)}`,
nf ? ` ์ด ๋ถ๋ฌธ์ ์คํ ์ฌํ ์ค์ฐจ๋ ${f(nf)} ์ด๋ค. ๊ทธ๋ณด๋ค ์์ ์ฐจ์ด๋ ์์๋ก ์ธ์ ๋์ง ์๋๋ค.` : ``,
` ๋์ด์ผ ํ ๊ธฐ์ค์ :`,
bl,
``,
`์คํฌ๋ฆฝํธ๋ ์๋ฃ ์์ง โ ์ ์ โ ํน์ง โ ํ์ต โ ์์ธก โ CSV ์ ์ฅ๊น์ง ํ ํ์ผ๋ก ์์ฑํด ๋ฌ๋ผ.`
].filter(x=>x!==``||true).join("\n");
}
function starterFor(b){
/* ๋ถ๋ฌธ์ ์ธ ์ข
๋ฅ๋ค. ํ๋์ ๋ผ๋๋ก ๋ฎ์ผ๋ฉด ๋๋จธ์ง ๋์ ๋์๊ฐ์ง ์๋๋ค.
ChEMBL ํ์ ํ์ฑ target_chembl_id + standard_type ์ผ๋ก ์กฐํํ๋ค.
ChEMBL ๋ฌผ์ฑยท์ ์ธํฌ ํ์ ์ด ์๊ฑฐ๋ ๊ท ์ด๋ค. standard_type ๊ณผ assay ์ค๋ช
์ผ๋ก ๊ณ ๋ฅธ๋ค.
๊ทธ ์ธ (JUMP ๋ฑ) ChEMBL ์ ์๋ค. ์กฐํ๋ฌธ์ ์ง์ด๋ด์ง ์๋๋ค.
์ธ ๋ฒ์งธ๋ฅผ ์ฒซ ๋ฒ์งธ ๋ผ๋๋ก ๋ด๋ณด๋ด๋ค๊ฐ, ํ์ ์๋ฆฌ์ em dash ๊ฐ ๋ฐํ ์ฝ๋๋ฅผ
์ฐธ๊ฐ์์๊ฒ ์ฃผ๊ณ ์์๋ค. ๊ทธ๋๋ก ๋๋ฆฌ๋ฉด ๋น ํ๋ จ์
์ด ๋์จ๋ค. */
const isChembl=/^CHEMBL[0-9]+$/.test(String(b.target||""));
const stype=b.stype||b.type;
/* ํ์ฑ ์กฐํ๋ก ๋ง๋ค์ด์ง์ง ์๋ ๋ถ๋ฌธ์ด ๋ ์ข
๋ฅ ๋ ์๋ค. ์น์ธยทํด์ถ ๋ถ๋ฌธ์ molecule
์๋ํฌ์ธํธ๋ฅผ ์ฐ๊ณ , ์์ ์ญ ๋ถ๋ฌธ์ ๋ ๊ฐ์ ์ฐจ์ด๋ค. ์ด ์
์ ํ ๋ฉ์ด๋ฆฌ๋ก ๋ฌถ์ด
"ChEMBL ์์ ๋์ค์ง ์๋๋ค"๊ณ ์ ์ผ๋ฉด ์ฌ์ค์ด ์๋ ์๋ด๊ฐ ๋๋ค - ์
๋ค ChEMBL ์ด๋ค. */
if(b.query_kind==="molecule") return starterMolecule(b);
if(b.query_kind==="derived") return starterDerived(b);
if(!isChembl && !b.stype) return starterNoChembl(b);
const q=[` q = {"standard_type": "${stype}", "standard_relation": "=",`];
if(isChembl) q.push(` "target_chembl_id": "${b.target}",`);
q.push(` "limit": 1000, "offset": off}`);
const filt=[];
if(b.assay_keep) filt.push(`ak = re.compile(r"${b.assay_keep}", re.I)`);
if(b.assay_drop) filt.push(`ad = re.compile(r"${b.assay_drop}", re.I)`);
return [
`# ${b.board} ์ ์ถ ๋ผ๋`,
`import json, math, re, requests, numpy as np`,
`from rdkit import Chem`,
`from rdkit.Chem import rdFingerprintGenerator`,
`import lightgbm as lgb`,
``,
`# 1) ํ๋ จ ์๋ฃ (ChEMBL ์์ ๋ฐ๋๋ค)`,
`API = "https://www.ebi.ac.uk/chembl/api/data/activity.json"`,
`rows, off = [], 0`,
`while True:`,
...q,
` d = requests.get(API, params=q, timeout=120).json()`,
` rows += d["activities"]; off += 1000`,
` if off >= d["page_meta"]["total_count"]: break`,
``,
filt.length?`# 2) ์คํ๋ฒ ์ ๋ณ โ ๊ฐ์ ์ด๋ฆ์ ์ธก์ ๋ ์กฐ๊ฑด์ด ๋ค๋ฅด๋ฉด ๊ฐ์ด ๋ค๋ฅด๋ค`:``,
...filt,
``,
`# 3) ์ ์ โ InChIKey ๋ก ์ ๊ณ , ๊ธฐ์ค์ผ ์ดํ๋ ๋ฒ๋ฆฐ๋ค`,
`rec = {}`,
`for r in rows:`,
` s, v, u, y = r["canonical_smiles"], r["standard_value"], r["standard_units"], r["document_year"]`,
` if not (s and v and y): continue`,
b.assay_keep?` if not ak.search(r.get("assay_description") or ""): continue`:``,
b.assay_drop?` if ad.search(r.get("assay_description") or ""): continue`:``,
b.log===false?` if u not in (None, ""): continue # ์ด ๋ถ๋ฌธ ๊ฐ์ ๋ฌด๋จ์๋ค`
:` if u != "nM": continue`,
` m = Chem.MolFromSmiles(s)`,
` if m is None or float(v) <= 0: continue`,
` k = Chem.MolToInchiKey(m)`,
` rec.setdefault(k, {"y": [], "p": [], "m": m})`,
b.log===false?` rec[k]["y"].append(int(y)); rec[k]["p"].append(float(v))`
:` rec[k]["y"].append(int(y)); rec[k]["p"].append(9.0 - math.log10(float(v)))`,
b.clip?`rec = {k: v for k, v in rec.items()`:``,
b.clip?` if ${b.clip[0]} <= float(np.median(v["p"])) <= ${b.clip[1]}} # ๋ฌผ๋ฆฌ์ ๋ฒ์ ๋ฐ์ ์
๋ ฅ ์ค๋ฅ๋ค`:``,
`train = {k: v for k, v in rec.items() if min(v["y"]) < ${b.cut||2022}} # โ
ํ
์คํธ์
์ ์ธ`,
``,
`# 4) ํน์ง ยท ํ์ต`,
`gen = rdFingerprintGenerator.GetMorganGenerator(radius=2, fpSize=2048)`,
`X = np.array([gen.GetFingerprintAsNumPy(v["m"]) for v in train.values()])`,
`Y = np.array([float(np.median(v["p"])) for v in train.values()])`,
`model = lgb.LGBMRegressor(n_estimators=500, learning_rate=0.05).fit(X, Y)`,
``,
`# 5) ์์ธก ยท ์ ์ฅ`,
`test = json.load(open("${b.board.toLowerCase()}_test.json", encoding="utf-8"))`,
`Xt = np.array([gen.GetFingerprintAsNumPy(Chem.MolFromSmiles(c["smiles"]))`,
` for c in test["compounds"]])`,
`p = model.predict(Xt)`,
...saveBlock(b)
].filter(x=>x!==``||true).join("\n");
}
/* ChEMBL ์์ ๋์ค์ง ์๋ ๋ถ๋ฌธ. ์กฐํ๋ฌธ์ ์ง์ด๋ด์ง ์๊ณ , ์๋ฃ๊ฐ ์ด๋ ์๋์ง ๋ฐํ๋ค.
ํ๋ จ ๋ผ๋ฒจ์ ์ฐ๋ฆฌ๊ฐ ๋ง๋ ํ๋ณธ์ด๋ฏ๋ก ๋์ ๋ง๋ค์ด ์ค ์ ์๋ค - ๊ท์น ๊ทธ๋๋ก,
์ฐธ๊ฐ์๊ฐ ๊ณต๊ฐ ์๋ฃ๋ฅผ ์ง์ ํ๋ ์ด์
ํ๋ค. */
function starterMolecule(b){
/* ์น์ธยทํด์ถ ๋ถ๋ฌธ. ํ์ฑ ์กฐํ๊ฐ ์๋๋ผ molecule ์๋ํฌ์ธํธ์์ ์น์ธ ์๋ถ์๋ฅผ ๋ฐ๋๋ค. */
return [
`# ${b.board} ์ ์ถ ๋ผ๋`,
`#`,
`# ${b.query_note||"ํ์ฑ ์กฐํ๊ฐ ์๋๋ผ molecule ์๋ํฌ์ธํธ๋ฅผ ์ด๋ค."}`,
``,
`import json, requests, numpy as np`,
`from rdkit import Chem`,
`from rdkit.Chem import rdFingerprintGenerator`,
`import lightgbm as lgb`,
``,
`# 1) ์น์ธ ์๋ถ์ ๋ชฉ๋ก (ํ์ฑ์ด ์๋๋ผ ๋ถ์ ์์ฒด๋ฅผ ๋ฐ๋๋ค)`,
`API = "https://www.ebi.ac.uk/chembl/api/data/molecule.json"`,
`rows, off = [], 0`,
`while True:`,
` q = {"max_phase": 4, "molecule_type": "Small molecule",`,
` "limit": 1000, "offset": off}`,
` d = requests.get(API, params=q, timeout=180).json()`,
` rows += d["molecules"]; off += 1000`,
` if off >= d["page_meta"]["total_count"]: break`,
``,
`# 2) ๋ผ๋ฒจ โ withdrawn_flag`,
`pairs = []`,
`for m in rows:`,
` s = (m.get("molecule_structures") or {}).get("canonical_smiles")`,
` if not (s and m.get("first_approval")): continue`,
` pairs.append((s, 1 if m.get("withdrawn_flag") else 0, m["first_approval"]))`,
`# โ
์ํ ํํฉ๋ฌผ๊ณผ ๊ฒน์น์ง ์๊ฒ ๊ตฌ์ฑํ ๊ฒ. ์น์ธ ์ฐ๋๋ก ๋น๊ต๊ตฐ์ ๋ง์ถ๋ฉด ๋ฌ๋ ฅ์ด ๋ต์ ์ค๋ค.`,
``,
`gen = rdFingerprintGenerator.GetMorganGenerator(radius=2, fpSize=2048)`,
`mols = [Chem.MolFromSmiles(s) for s, _, _ in pairs]`,
`X = np.array([gen.GetFingerprintAsNumPy(m) for m in mols if m is not None])`,
`Y = np.array([y for (s, y, _), m in zip(pairs, mols) if m is not None])`,
`model = lgb.LGBMClassifier(n_estimators=500, learning_rate=0.05).fit(X, Y)`,
``,
`test = json.load(open("${b.board.toLowerCase()}_test.json", encoding="utf-8"))`,
`Xt = np.array([gen.GetFingerprintAsNumPy(Chem.MolFromSmiles(c["smiles"]))`,
` for c in test["compounds"]])`,
`p = model.predict_proba(Xt)[:, 1]`,
...saveBlock(b)
].join("\n");
}
function starterDerived(b){
/* ์์ ์ญ ๋ถ๋ฌธ. ๋จ์ผ ์ธก์ ์ด ์๋๋ผ ๋ ๊ฐ์ ์ฐจ์ด๋ค. */
return [
`# ${b.board} ์ ์ถ ๋ผ๋`,
`#`,
`# ${b.query_note||"๋ ๊ฐ์ ์ฐจ์ด๋ก ๋ง๋ค์ด์ง๋ ๋ถ๋ฌธ์ด๋ค."}`,
`#`,
`# ์ค์ธก ์ฐธ๊ณ : ์์ชฝ์ ๋ฐ๋ก ์์ธกํด ๋นผ๋ ์ชฝ์ด, ์ฐจ์ด๋ฅผ ์ง์ ํ์ตํ๋ ๊ฒ๋ณด๋ค ์ข์๋ค.`,
``,
`import json, math, requests, numpy as np`,
`from rdkit import Chem`,
`from rdkit.Chem import rdFingerprintGenerator`,
`import lightgbm as lgb`,
``,
`API = "https://www.ebi.ac.uk/chembl/api/data/activity.json"`,
``,
`def pull(target):`,
` rows, off = [], 0`,
` while True:`,
` q = {"target_chembl_id": target, "standard_type": "IC50",`,
` "standard_relation": "=", "limit": 1000, "offset": off}`,
` d = requests.get(API, params=q, timeout=120).json()`,
` rows += d["activities"]; off += 1000`,
` if off >= d["page_meta"]["total_count"]: break`,
` rec = {}`,
` for r in rows:`,
` s, v, u = r["canonical_smiles"], r["standard_value"], r["standard_units"]`,
` if not (s and v and u == "nM") or float(v) <= 0: continue`,
` m = Chem.MolFromSmiles(s)`,
` if m is None: continue`,
` rec.setdefault(Chem.MolToInchiKey(m), {"m": m, "p": []})`,
` rec[Chem.MolToInchiKey(m)]["p"].append(9.0 - math.log10(float(v)))`,
` return rec`,
``,
`herg = pull("CHEMBL240") # ์ฌ์ฅ ์ชฝ`,
`tgt = pull("CHEMBL_ํ์ _ID") # โ ์ด ๋ถ๋ฌธ์ ํ์ ์ผ๋ก ๋ฐ๊พผ๋ค`,
``,
`# ์์ ์ญ = ํ์ ํ์ฑ - hERG ํ์ฑ. ๊ฐ๊ฐ ์์ธก๊ธฐ๋ฅผ ๋ง๋ค๊ณ ์์ธก๊ฐ์ ๋บ๋ค.`,
`gen = rdFingerprintGenerator.GetMorganGenerator(radius=2, fpSize=2048)`,
``,
`def fit(rec):`,
` X = np.array([gen.GetFingerprintAsNumPy(v["m"]) for v in rec.values()])`,
` Y = np.array([float(np.median(v["p"])) for v in rec.values()])`,
` return lgb.LGBMRegressor(n_estimators=500, learning_rate=0.05).fit(X, Y)`,
``,
`m_t, m_h = fit(tgt), fit(herg)`,
`test = json.load(open("${b.board.toLowerCase()}_test.json", encoding="utf-8"))`,
`Xt = np.array([gen.GetFingerprintAsNumPy(Chem.MolFromSmiles(c["smiles"]))`,
` for c in test["compounds"]])`,
`p = m_t.predict(Xt) - m_h.predict(Xt)`,
...saveBlock(b)
].join("\n");
}
function starterNoChembl(b){
return [
`# ${b.board} ์ ์ถ ๋ผ๋`,
`#`,
`# ์ด ๋ถ๋ฌธ์ ChEMBL ํ์ฑ ์กฐํ๋ก ๋ง๋ค์ด์ง์ง ์๋๋ค. ์ถ์ฒ: ${b.source}`,
`# ํ๋ จ ๋ผ๋ฒจ์ ๋ณธ ์ํ๋๊ฐ ๋ง๋ ํ๋ณธ์ด๋ผ ๋ฐฐํฌํ์ง ์๋๋ค. ๊ท์น 3์กฐ๋๋ก`,
`# ๊ณต๊ฐ ์์๋ฃ์์ ์ง์ ๋ง๋ค์ด ์จ์ผ ํ๋ค.`,
`#`,
`# ์๋๋ ํ์ตยท์์ธกยท์ ์ฅ ๋ถ๋ถ์ด๋ค. load_training() ๋ง ์ฑ์ฐ๋ฉด ๋๋ค.`,
``,
`import json, numpy as np`,
`from rdkit import Chem`,
`from rdkit.Chem import rdFingerprintGenerator`,
`import lightgbm as lgb`,
``,
`def load_training():`,
` """(SMILES, ๋ชฉํ๊ฐ) ๋ชฉ๋ก์ ๋ธ๋ค.`,
` ์ถ์ฒ: ${b.source}`,
` ${b.cut?("โ
"+b.cut+"๋
์ดํ ์ฒ์ ๋ณด๊ณ ๋ ํํฉ๋ฌผ์ ๋ฃ์ง ๋ง ๊ฒ โ ๊ทธ๊ฒ์ด ํ
์คํธ์
์ด๋ค."):"์ํ ํํฉ๋ฌผ๊ณผ ๊ฒน์น์ง ์๊ฒ ๊ตฌ์ฑํ ๊ฒ."}`,
` """`,
` raise NotImplementedError("๊ณต๊ฐ ์์๋ฃ์์ ์ง์ ๊ตฌ์ฑํ๋ค")`,
``,
`pairs = load_training()`,
`gen = rdFingerprintGenerator.GetMorganGenerator(radius=2, fpSize=2048)`,
`mols = [Chem.MolFromSmiles(s) for s, _ in pairs]`,
`X = np.array([gen.GetFingerprintAsNumPy(m) for m in mols if m is not None])`,
`Y = np.array([y for (s, y), m in zip(pairs, mols) if m is not None])`,
`model = lgb.LGBMRegressor(n_estimators=500, learning_rate=0.05).fit(X, Y)`,
``,
`test = json.load(open("${b.board.toLowerCase()}_test.json", encoding="utf-8"))`,
`Xt = np.array([gen.GetFingerprintAsNumPy(Chem.MolFromSmiles(c["smiles"]))`,
` for c in test["compounds"]])`,
`p = model.predict(Xt)`,
...saveBlock(b)
].join("\n");
}
function paneGuide(b){
const pr=promptFor(b), sk=starterFor(b);
const mk=metricOf(b);
const bl=Object.entries(b.baselines||{}).sort((x,y)=>
(mk.hb?-1:1)*((x[1][mk.key]??0)-(y[1][mk.key]??0)));
$("#pane").innerHTML=`
<p class="lede" style="margin:6px 0 18px">${t.gdIntro}</p>
<h3>${t.gdWhat}</h3><p class="dim" style="font-size:14.5px">${t.gdWhatD}</p>
<h3>${t.gdPrompt}</h3><p class="dim" style="font-size:14px">${t.gdPromptD}</p>
<div style="position:relative">
<button class="btn" id="cp1" style="position:absolute;right:12px;top:12px;padding:6px 13px;font-size:12px">${t.gdCopy}</button>
<pre class="fig" style="white-space:pre-wrap;margin:0">${esc(pr)}</pre></div>
<h3>${t.gdStarter}</h3><p class="dim" style="font-size:14px">${t.gdStarterD}</p>
<div style="position:relative">
<button class="btn" id="cp2" style="position:absolute;right:12px;top:12px;padding:6px 13px;font-size:12px">${t.gdCopy}</button>
<pre class="fig" style="white-space:pre;overflow-x:auto;margin:0;font-size:12px">${esc(sk)}</pre></div>
<h3>${t.gdTarget}</h3><p class="dim" style="font-size:14px">${t.gdTargetD}</p>
<div class="tw"><table><thead><tr><th style="text-align:left;width:auto">${t.baseH}</th>
<th>${esc(metricLabel(b))}</th></tr></thead><tbody>
${bl.map(([k,v])=>`<tr><td style="text-align:left">${esc(k)}</td>
<td>${v[mk.key]!=null?f(v[mk.key]):"โ"}</td></tr>`).join("")}
</tbody></table></div>
<h3>${t.gdRules}</h3>
<ol class="cl" style="grid-template-columns:1fr">
${[t.gdR1,t.gdR2,t.gdR3,t.gdR4].map(x=>`<li><span>${x}</span></li>`).join("")}
</ol>`;
const wireCopy=(id,txt)=>{const el=$("#"+id); if(!el)return;
el.onclick=async()=>{try{await navigator.clipboard.writeText(txt);
el.textContent=t.gdCopied; setTimeout(()=>el.textContent=t.gdCopy,1600);}catch(e){}};};
wireCopy("cp1",pr); wireCopy("cp2",sk);
}
function paneInfo(b){
const nf=b.noise_floor, bl=b.baselines;
$("#pane").innerHTML=`
<h3>${t.gradeH}</h3>
<dl class="kv">
<dt>${t.splitGrade} <b>${b.split_grade}</b></dt>
<dd>${esc(t.gradeNote[b.split_grade]||b.split_grade_note||"")}</dd>
<dt>${t.answerGrade} <b>${b.answer_grade}</b></dt>
<dd>${esc(t.gradeNote[b.answer_grade]||b.answer_grade_note||"")}</dd></dl>
<h3>${t.holdoutH}</h3>
<dl class="kv">
<dt>${t.kSource}</dt><dd>${esc(b.source)} ยท ${esc(b.target)} ยท ${esc(b.type)}</dd>
<dt>${t.kCut}</dt><dd>${b.cut} โ ${t.cutNote}</dd>
<dt>${t.kTrainTest}</dt><dd>${b.n_train.toLocaleString()} / ${b.n_test.toLocaleString()}</dd>
<dt>${t.kOverlap}</dt><dd>${t.overlapNote}</dd>
<dt>${t.kThr}</dt><dd>${b.threshold} ยท ${t.posRate((b.positive_rate*100).toFixed(1))}</dd>
<dt>${t.kSha}</dt><dd>${esc(b.dataset_sha)}</dd>
<dt>${t.kLicense}</dt><dd>${/JUMP/i.test(b.source||"")
? "JUMP Cell Painting ยท CC0"
: "ChEMBL ยท CC BY-SA 3.0"}</dd></dl>
<h3>${t.noiseH} <span class="dim" style="font-weight:400;font-size:14px">(4)</span></h3>
<div class="fig">${t.noiseDesc}<br>
${t.noisePairs(nf.pairs.toLocaleString(),nf.compounds.toLocaleString())}<br>
median ${f(nf.median)} ยท mean ${f(nf.mean)} ยท p90 ${f(nf.p90)}<br>
<b>${t.noiseSd} <span class="n">${f(nf.sd_single)}</span></b></div>
<div class="note">${t.nearNote(b.near_pct,b.near_pct>45)}</div>
<h3>${t.baseH} <span class="dim" style="font-weight:400;font-size:14px">(3)</span></h3>
<div class="tw"><table><thead><tr><th style="width:auto">ยท</th><th>${t.baseH}</th><th>MAE</th>
<th>AUROC</th><th>PR-AUC</th></tr></thead><tbody>
${Object.entries(bl).map(([k,v])=>`<tr><td>ยท</td><td>${esc(k)}</td><td>${f(v.mae)}</td>
<td>${f(v.auroc)}</td><td>${f(v.prauc)}</td></tr>`).join("")}
<tr class="base"><td>ยท</td><td>${t.noiseFloorRow}</td><td>${f(nf.sd_single)}</td><td>โ</td><td>โ</td></tr>
</tbody></table></div>
<div class="note ${b.beats_constant?"ok":""}">${b.beats_constant?t.beatsYes:t.beatsNo}</div>`;
}
function paneSubmit(b){
const url=`/api/board/${encodeURIComponent(b.board)}/testset`;
$("#pane").innerHTML=`
<ol class="steps">
<li><b>${t.step1}</b>
<p class="dim" style="font-size:13.5px">${t.step1d(b.n_test.toLocaleString())}<br>${t.licLine}</p>
<a class="btn" href="${url}" download>${t.dl}</a>
<span class="hint"> ${esc(b.board.toLowerCase())}_test.json</span></li>
<li><b>${t.step2}</b>
${ME.user?`
<label>${t.fMethod} <span class="hint">${t.fMethodH}</span></label>
<input type="text" id="m" maxlength="60">
<label>${t.fTrain} <span class="hint">${t.fTrainH}</span></label>
<input type="text" id="td">
<label>${t.fPred} <span class="hint">${b.axes?t.fPredAx(b.axes):t.fPredH}</span></label>
<div class="drop" id="drop">${t.drop}<input type="file" id="file" accept=".json,.csv,.txt" hidden></div>
<textarea id="p" rows="6" style="margin-top:11px"></textarea>
<p style="margin-top:15px"><button class="btn" id="go">${t.send}</button>
<span class="hint" id="msg"></span></p>`
:`<div class="note">${t.needLogin}
<a href="/login?next=${encodeURIComponent(location.hash)}">${t.login}</a></div>`}</li>
<li><b>${t.step3}</b><p class="dim" style="font-size:13.5px">${t.step3d}</p></li>
</ol>
<div class="note">${t.ladderNote(f(b.noise_floor.sd_single),ME.daily_cap||5)}</div>`;
wire(b);
}
function parsePred(x){
x=x.trim(); if(x.startsWith("{"))return JSON.parse(x);
const o={};
x.split(/\r?\n/).forEach((ln,i)=>{const p=ln.split(/[,\t]/);if(p.length<2)return;
const k=p[0].trim();if(!k||(i===0&&isNaN(parseFloat(p[1]))))return;
const v=parseFloat(p[1]);if(!isNaN(v))o[k]=v;});
if(!Object.keys(o).length)throw new Error("no readable entries");
return o;
}
function wire(b){
const drop=$("#drop"),file=$("#file"),ta=$("#p"),go=$("#go");
const load=f0=>{const r=new FileReader();r.onload=()=>{ta.value=r.result;
drop.textContent=`${f0.name} โ ${(f0.size/1024).toFixed(0)} KB`;};r.readAsText(f0);};
if(drop){
drop.onclick=()=>file.click();
file.onchange=e=>e.target.files[0]&&load(e.target.files[0]);
["dragenter","dragover"].forEach(v=>drop.addEventListener(v,e=>{e.preventDefault();drop.classList.add("hot");}));
["dragleave","drop"].forEach(v=>drop.addEventListener(v,e=>{e.preventDefault();drop.classList.remove("hot");}));
drop.addEventListener("drop",e=>e.dataTransfer.files[0]&&load(e.dataTransfer.files[0]));
}
if(!go)return;
go.onclick=async()=>{
const msg=$("#msg");let preds;
try{preds=parsePred(ta.value);}catch(e){msg.textContent=t.parseFail(e.message);return;}
msg.textContent=t.sending(Object.keys(preds).length.toLocaleString());go.disabled=true;
try{const r=await j("/api/submit",{method:"POST",headers:{"Content-Type":"application/json"},
body:JSON.stringify({board:b.board,method:($("#m").value||"").trim(),
predictions:preds,training_data:($("#td").value||"").trim()})});
msg.textContent=t.accepted(r.submission_id);
}catch(e){let x=String(e.message||e);try{x=JSON.parse(x).detail||x;}catch(_){}msg.textContent=x;}
go.disabled=false;
};
}
boot().catch(e=>{app.innerHTML=W(`<div class="note" style="margin-top:50px">
${(window.T&&window.T.en.loadFail)||"Load failed."} ${esc(e.message||e)}</div>`);});
</script>
</body>
</html>
|