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<meta charset="UTF-8">
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<title>MolForge
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radial-gradient(circle at 80% 80%, rgba(139, 92, 246, 0.15) 0%, transparent 40%);
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table {
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th, td {
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font-size: 0.75rem;
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footer {
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transition: color 0.3s;
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grid-template-columns: 1fr;
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h1 { font-size: 3rem; }
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</style>
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</head>
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<a href="https://colab.research.google.com/drive/1c6npGkGNbbbd8XFNeS6zInBpopLnJ4W4?usp=sharing" target="_blank" class="btn btn-primary">
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Launch Training Notebook
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</a>
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<a href="#pillars" class="btn btn-secondary">Explore the Pillars</a>
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</div>
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<div class="
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<
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<p>Noisy assay reports from RDKit and TDC, remaining budget, and structured
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</div>
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</section>
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<h2>The Seven Pillars</h2>
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<p>Beyond simple molecule generation: a complete medicinal chemistry workflow optimizer.</p>
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<p>Heuristic docking scores simulate pocket matching, lipophilic fit, and polarity clash in milliseconds.</p>
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<div class="
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<p>A structured loop where agents receive reviews on their edits and iteratively repair candidates.</p>
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<p>Fine-grained observability into research, edits, and coordination—not just a single vague scalar.</p>
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<div class="
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<p>Constant, verifiable reviews drive the model toward sound scientific design rather than pattern matching.</p>
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<p>Partial credit "breadcrumbs" for early RL exploration, transitioning to strict evaluation for grading.</p>
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<p>Multi-agent specialist board reviews every plan and execution to ensure rigor and safety.</p>
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</div>
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</section>
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<!--
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<div class="visual-container">
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<img src="assets/reward_curve.png" alt="Reward Curve">
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<span class="visual-label">Learning progression from sparse rewards to consistent submissions</span>
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<table>
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<thead>
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<tr>
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<th
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<th>Before (SFT)</th>
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<th>After (RL)</th>
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<th>Improvement</th>
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<tbody>
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<tr>
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<td
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<td>0.1167</td>
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<td>0.1295</td>
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<td class="
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</tr>
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<tr>
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<td
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<td>0.0866</td>
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</table>
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</style>
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</head>
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<body class="bg-white">
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<!-- Navigation -->
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| 44 |
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<nav class="border-b sticky top-0 bg-white/80 backdrop-blur-md z-50">
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| 45 |
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<div class="max-w-4xl mx-auto px-6 h-16 flex items-center justify-between">
|
| 46 |
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<span class="font-bold tracking-tight text-lg">MolForge</span>
|
| 47 |
+
<div class="flex gap-6 text-sm font-medium text-slate-600">
|
| 48 |
+
<a href="https://github.com/Adhitya-Vardhan/molt_lab" class="hover:text-black transition-colors">GitHub</a>
|
| 49 |
+
<a href="https://colab.research.google.com/drive/1c6npGkGNbbbd8XFNeS6zInBpopLnJ4W4?usp=sharing" class="hover:text-black transition-colors">Training</a>
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</div>
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</div>
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</nav>
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<main class="max-w-4xl mx-auto px-6 py-20">
|
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<!-- Header -->
|
| 56 |
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<div class="mb-16">
|
| 57 |
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<div class="flex gap-2 mb-6">
|
| 58 |
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<span class="shadcn-badge bg-indigo-50 text-indigo-700">OpenEnv Hackathon</span>
|
| 59 |
+
<span class="shadcn-badge">Deep Research</span>
|
| 60 |
</div>
|
| 61 |
+
<h1 class="text-4xl md:text-5xl font-extrabold tracking-tight mb-6 leading-tight">
|
| 62 |
+
MolForge: Verifier-Driven RL for Drug Discovery
|
| 63 |
+
</h1>
|
| 64 |
+
<p class="text-xl text-slate-500 mb-8 leading-relaxed">
|
| 65 |
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Transforming the scientific method into a reinforcement learning workflow where the LLM is the scientist, not the judge.
|
| 66 |
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</p>
|
| 67 |
+
<div class="flex items-center gap-4 text-sm text-slate-400">
|
| 68 |
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<div class="w-8 h-8 rounded-full bg-slate-200"></div>
|
| 69 |
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<div>
|
| 70 |
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<p class="font-semibold text-slate-900">Adhitya Vardhan</p>
|
| 71 |
+
<p>April 26, 2026 • 8 min read</p>
|
| 72 |
+
</div>
|
| 73 |
</div>
|
| 74 |
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</div>
|
| 75 |
+
|
| 76 |
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<!-- Introduction -->
|
| 77 |
+
<div class="prose prose-slate prose-lg max-w-none mb-20 leading-relaxed text-slate-700">
|
| 78 |
+
<p>
|
| 79 |
+
In traditional drug discovery tasks, LLMs are often asked to "generate a molecule" in a single shot. But science doesn't happen in a vacuum. It happens in the loop—through trial, error, and verification.
|
| 80 |
+
</p>
|
| 81 |
+
<p class="mt-4">
|
| 82 |
+
<strong>MolForge</strong> is a reinforcement learning environment that simulates a medical oncology discovery lab. It forces the model to navigate real-world constraints: limited budget, molecular toxicity, and synthesis complexity.
|
| 83 |
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</p>
|
| 84 |
+
|
| 85 |
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<div class="my-12 p-6 bg-slate-50 border rounded-xl">
|
| 86 |
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<p class="text-indigo-700 font-semibold mb-2">The Core Thesis</p>
|
| 87 |
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<p class="italic text-slate-600">
|
| 88 |
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"The LLM is not the judge. The LLM is the scientist being judged by external, verifiable reality."
|
| 89 |
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</p>
|
| 90 |
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</div>
|
| 91 |
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</div>
|
| 92 |
+
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| 93 |
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<!-- Architecture Section -->
|
| 94 |
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<section class="mb-24">
|
| 95 |
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<h2 class="text-2xl font-bold mb-8 flex items-center gap-2">
|
| 96 |
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<span class="w-2 h-8 bg-indigo-500 rounded-full"></span>
|
| 97 |
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Scientific Architecture
|
| 98 |
+
</h2>
|
| 99 |
+
<p class="text-slate-600 mb-8 text-lg">
|
| 100 |
+
The environment is designed as a **POMDP (Partially Observable Markov Decision Process)**. This separation between what is true and what is visible is what makes the environment a scientific challenge.
|
| 101 |
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</p>
|
| 102 |
+
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<div class="grid md:grid-cols-2 gap-6 mb-12">
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<div class="shadcn-card p-6 border-l-4 border-l-slate-900">
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<h3 class="font-bold mb-3 text-sm uppercase tracking-wider text-slate-500">Hidden State</h3>
|
| 106 |
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<p class="text-slate-600 text-sm">Ground-truth scores for potency, safety, and synthesizability. Includes sunk-cost traps and late-stage mutation shifts.</p>
|
| 107 |
</div>
|
| 108 |
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<div class="shadcn-card p-6 border-l-4 border-l-indigo-500">
|
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<h3 class="font-bold mb-3 text-sm uppercase tracking-wider text-slate-500">Visible State</h3>
|
| 110 |
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<p class="text-slate-600 text-sm">Noisy assay reports from RDKit and TDC, remaining budget, and structured governance feedback.</p>
|
| 111 |
</div>
|
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</div>
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|
| 113 |
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<div class="shadcn-card p-4 bg-slate-50">
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<img src="assets/molforge_architecture.png" alt="Architecture" class="rounded-lg w-full">
|
| 116 |
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<p class="mt-4 text-center text-xs text-slate-400 font-medium italic">MolForge Closed-Loop Feedback Flow</p>
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| 117 |
</div>
|
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</section>
|
| 119 |
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<!-- Seven Pillars -->
|
| 121 |
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<section class="mb-24">
|
| 122 |
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<h2 class="text-2xl font-bold mb-10">The Seven Pillars of MolForge</h2>
|
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<div class="grid gap-4">
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<div class="shadcn-card p-6 hover:bg-slate-50 transition-colors cursor-default">
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<h4 class="font-bold text-indigo-600 mb-1">1. Verifier-Based Evaluation</h4>
|
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<p class="text-slate-600 text-sm">The LLM is held accountable by real-world verifiers like **RDKit** and **TDC** instead of relying on self-judgment.</p>
|
| 127 |
</div>
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<div class="shadcn-card p-6 hover:bg-slate-50 transition-colors cursor-default">
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<h4 class="font-bold text-indigo-600 mb-1">2. Physics-Grounded Simulation</h4>
|
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<p class="text-slate-600 text-sm">Heuristic docking simulates receptor fit, lipophilicity (LogP), and polarity (TPSA) in milliseconds.</p>
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</div>
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<div class="shadcn-card p-6 hover:bg-slate-50 transition-colors cursor-default">
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<h4 class="font-bold text-indigo-600 mb-1">3. Self-Correction Loop</h4>
|
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<p class="text-slate-600 text-sm">Agents receive structured feedback on every molecular edit, allowing them to repair liabilities in real-time.</p>
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</div>
|
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+
<div class="shadcn-card p-6 hover:bg-slate-50 transition-colors cursor-default">
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<h4 class="font-bold text-indigo-600 mb-1">4. Decomposed Reward Architecture</h4>
|
| 138 |
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<p class="text-slate-600 text-sm">Rewards are broken down by research, coordination, and quality for maximum observability.</p>
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| 139 |
</div>
|
| 140 |
+
<div class="shadcn-card p-6 hover:bg-slate-50 transition-colors cursor-default">
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<h4 class="font-bold text-indigo-600 mb-1">5. Strategic Training Modes</h4>
|
| 142 |
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<p class="text-slate-600 text-sm">Curriculum mode provides partial credit "breadcrumbs" to solve the sparse reward problem in RL.</p>
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</div>
|
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<div class="shadcn-card p-6 hover:bg-slate-50 transition-colors cursor-default">
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<h4 class="font-bold text-indigo-600 mb-1">6. Multi-Agent Governance</h4>
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| 146 |
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<p class="text-slate-600 text-sm">A specialized team (Chemist, Toxicologist, Planner) must coordinate and approve every major move.</p>
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</div>
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| 148 |
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<div class="shadcn-card p-6 hover:bg-slate-50 transition-colors cursor-default">
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<h4 class="font-bold text-indigo-600 mb-1">7. Scientific Model Improvement</h4>
|
| 150 |
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<p class="text-slate-600 text-sm">Verifier feedback drives the model toward scientifically sound designs rather than pattern matching.</p>
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| 151 |
</div>
|
| 152 |
</div>
|
| 153 |
</section>
|
| 154 |
|
| 155 |
+
<!-- Training & Results -->
|
| 156 |
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<section class="mb-24">
|
| 157 |
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<h2 class="text-2xl font-bold mb-8">Training & Performance</h2>
|
| 158 |
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<div class="prose prose-slate text-slate-600 mb-12 leading-relaxed">
|
| 159 |
+
<p>
|
| 160 |
+
We trained a **Qwen3.5-2B** model using GRPO against the MolForge environment. By transitioning from a simple SFT baseline to a verifier-driven RL policy, we saw significant improvements across all difficulty levels.
|
| 161 |
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</p>
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| 162 |
</div>
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| 163 |
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<div class="shadcn-card overflow-hidden mb-12">
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<table class="w-full text-left text-sm">
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<thead class="bg-slate-50 border-b">
|
| 167 |
<tr>
|
| 168 |
+
<th class="px-6 py-4 font-semibold text-slate-900">Difficulty</th>
|
| 169 |
+
<th class="px-6 py-4 font-semibold text-slate-900">Before (SFT)</th>
|
| 170 |
+
<th class="px-6 py-4 font-semibold text-slate-900">After (RL)</th>
|
| 171 |
+
<th class="px-6 py-4 font-semibold text-slate-900">Improvement</th>
|
| 172 |
</tr>
|
| 173 |
</thead>
|
| 174 |
+
<tbody class="divide-y">
|
| 175 |
<tr>
|
| 176 |
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<td class="px-6 py-4 font-medium">Easy</td>
|
| 177 |
+
<td class="px-6 py-4 text-slate-500">0.1167</td>
|
| 178 |
+
<td class="px-6 py-4 font-semibold">0.1295</td>
|
| 179 |
+
<td class="px-6 py-4 text-emerald-600 font-bold">+10.9%</td>
|
| 180 |
</tr>
|
| 181 |
<tr>
|
| 182 |
+
<td class="px-6 py-4 font-medium">Medium</td>
|
| 183 |
+
<td class="px-6 py-4 text-slate-500">0.1167</td>
|
| 184 |
+
<td class="px-6 py-4 font-semibold">0.1278</td>
|
| 185 |
+
<td class="px-6 py-4 text-emerald-600 font-bold">+9.5%</td>
|
| 186 |
</tr>
|
| 187 |
<tr>
|
| 188 |
+
<td class="px-6 py-4 font-medium">Hard</td>
|
| 189 |
+
<td class="px-6 py-4 text-slate-500">0.0800</td>
|
| 190 |
+
<td class="px-6 py-4 font-semibold">0.0866</td>
|
| 191 |
+
<td class="px-6 py-4 text-emerald-600 font-bold">+8.3%</td>
|
| 192 |
</tr>
|
| 193 |
</tbody>
|
| 194 |
</table>
|
| 195 |
</div>
|
| 196 |
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<p class="mt-3 text-center text-xs text-slate-400 font-medium">Training Reward Progression</p>
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<p class="mt-3 text-center text-xs text-slate-400 font-medium">Governance Telemetry</p>
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<section class="mb-24 pt-12 border-t text-center">
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<h2 class="text-3xl font-extrabold mb-6">Join the Scientific RL Revolution</h2>
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<p class="text-slate-500 max-w-xl mx-auto mb-10 text-lg">
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MolForge is open source and ready for further exploration. Explore the search space of 256 fragment combinations across oncology scenarios.
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<a href="https://github.com/Adhitya-Vardhan/molt_lab" class="px-8 py-3 bg-slate-900 text-white font-bold rounded-lg hover:bg-slate-800 transition-all">GitHub Repo</a>
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<a href="https://colab.research.google.com/drive/1c6npGkGNbbbd8XFNeS6zInBpopLnJ4W4?usp=sharing" class="px-8 py-3 bg-white border border-slate-200 text-slate-900 font-bold rounded-lg hover:bg-slate-50 transition-all">Colab Notebook</a>
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<a href="https://huggingface.co/Adhitya122/molforge-grpo-oncology" class="hover:text-slate-600">Model Card</a>
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