Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment
Updated 8 h ago · first seen 11 Sept 2026
paper_01M294FSEBJ4C0FMKSQSV7SF22
- Published
- 11 Sept 2026
- T1 · 8 h ago
- arXiv
- 2608.21057
- T1 · 8 h ago
- Category
- cs.LG
- T1 · 8 h ago
Abstract
Agentic large language model (LLM) systems are reshaping scientific workflows in chemistry and drug discovery, but evaluating their open-ended, tool-augmented outputs remains a fundamental bottleneck. The LLM-as-a-Judge paradigm has emerged as a scalable alternative, but existing drug discovery benchmarks deploy LLM judges without validating their alignment with human experts. In this work, we present an LLM-as-a-Judge evaluation framework for ChatInvent, an agentic drug discovery assistant deployed at AstraZeneca, with five contributions. First, we define four output-quality evaluation dimensions---Completeness, Relevancy, Structural Clarity, and Scope Adherence---alongside deterministic Tool Call Correctness checks. Second, we validate the judge through a human alignment study with five expert annotators, comparing Gemini 3.1 Pro, Claude Opus 4.7, GPT-5, and Llama 3.1 70B as candidate judges. Third, we optimize the best-performing judge using few-shot demonstrations of human-annotated examples, improving alignment with the human majority vote from 0.80 to 0.86. Fourth, applying the optimized judge to 70 held-out questions, we surface concrete limitations and find no strong evidence that informal phrasing degrades output quality; it may, however, still be helpful to have the LLM rewrite the original question before querying the agent. Finally, we extend the framework to 38 adversarial questions that are ambiguous, invalid, out-of-scope or ethically sensitive, and show that the agent's refusal behavior is guided by the stated intent of a request. Our framework provides a reusable template for human-aligned evaluation of agentic systems in scientific domains.
Authors 3
Emma Granqvist, Roc\'io Mercado, Samuel Genheden
Specification
- Official page
Source:arXiv (Atom API + RSS)T1observed 8 h agohigh
- Arxiv announce type
- replace
Source:arXiv (Atom API + RSS)T1observed 8 h agohigh
- arXiv id
- 2608.21057
Source:arXiv (Atom API + RSS)T1observed 8 h agohigh
- Categories
- cs.LG
Source:arXiv (Atom API + RSS)T1observed 8 h agohigh
Source:arXiv (Atom API + RSS)T1observed 8 h agohigh
- Primary category
- cs.LG
Source:arXiv (Atom API + RSS)T1observed 8 h agohigh
- Published
- 11 Sept 2026
Source:arXiv (Atom API + RSS)T1observed 8 h agohigh
Each value shows its source, tier and observation time. Conflicting claims are kept side by side and flagged — never averaged. How AI Atlas records facts →
Provenance
Attributed facts
9
Source tiers
T19
Freshest observation
8 h ago
Conflicts
None
No models linked to this paper yet.
- Authors
- Emma Granqvist, Roc\'io Mercado, Samuel Genheden
As of
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Claim history
Official pageofficial_url1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| https://arxiv.org/abs/2608.21057 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Abstractabstract1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| Agentic large language model (LLM) systems are reshaping scientific workflows in chemistry and drug discovery, but evaluating their open-ended, tool-augmented outputs remains a fundamental bottleneck. The LLM-as-a-Judge paradigm has emerged as a scalable alternative, but existing drug discovery benchmarks deploy LLM judges without validating their alignment with human experts. In this work, we present an LLM-as-a-Judge evaluation framework for ChatInvent, an agentic drug discovery assistant deployed at AstraZeneca, with five contributions. First, we define four output-quality evaluation dimensions---Completeness, Relevancy, Structural Clarity, and Scope Adherence---alongside deterministic Tool Call Correctness checks. Second, we validate the judge through a human alignment study with five expert annotators, comparing Gemini 3.1 Pro, Claude Opus 4.7, GPT-5, and Llama 3.1 70B as candidate judges. Third, we optimize the best-performing judge using few-shot demonstrations of human-annotated examples, improving alignment with the human majority vote from 0.80 to 0.86. Fourth, applying the optimized judge to 70 held-out questions, we surface concrete limitations and find no strong evidence that informal phrasing degrades output quality; it may, however, still be helpful to have the LLM rewrite the original question before querying the agent. Finally, we extend the framework to 38 adversarial questions that are ambiguous, invalid, out-of-scope or ethically sensitive, and show that the agent's refusal behavior is guided by the stated intent of a request. Our framework provides a reusable template for human-aligned evaluation of agentic systems in scientific domains. | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Arxiv announce typearxiv_announce_type1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| replace | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
arXiv idarxiv_id1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| 2608.21057 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Categoriescategories1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| cs.LG | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
PDFpdf_url1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| https://arxiv.org/pdf/2608.21057 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Primary categoryprimary_category1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| cs.LG | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Publishedpublished_at1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| 11 Sept 2026 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Claims are temporal and append-only: a new observation closes the previous claim (valid_to) instead of overwriting it. Conflicting claims from different sources are kept side by side and flagged — never averaged. Methodology →
- New paperPaperDesigning a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment
New paper: Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment
arxiv
| Source | Document | Type | Tier | Last observed | Snapshots |
|---|---|---|---|---|---|
| arXiv (Atom API + RSS) | rss.arxiv.org/rss/cs.LG | feed | T1· Official | 6 h ago | 1 |
Tier 1 = official/primary, 2 = quality secondary, 3 = community, 4 = unverified. Every snapshot is archived; see all sources and the methodology.