arXiv AI

Beyond Correctness: Validity-Oriented Evaluation of Biomedical LLM Judges

arXiv Machine Learning
Jun 3

Fairness Definitions and Metrics in Deep Reinforcement Learning for Drug Discovery in Healthcare: A Rapid Evidence Review

arXiv:2606. 02902v1 Announce Type: cross Abstract: Deep reinforcement learning (DRL) is increasingly applied to de novo molecular design, but choices in data, rewards, and evaluation can yield uneven performance across disease areas and chemotypes.

By Esmaeil Shakeri, Ronnie de Souza Santos, Behrouz Far
arXiv AI
Jul 1

Training Therapeutic Judges and Multi-Agent Systems for Human-Aligned Mental Health Support

arXiv:2606. 30887v1 Announce Type: cross Abstract: Large language models show promise for mental health support, yet therapeutic quality improves only when evaluation functions as an actionable control signal rather than a passive metric.

By Mizanur Rahman, Abeer Badawi, Elahe Rahimi, Laleh Seyyed-Kalantari, Frank Rudzicz, Enamul Hoque, Elham Dolatabadi
arXiv Machine Learning
Sep 14

Can We Trust LLM Judges: A Study of Capability-Dependent Biases and Multi-Judge Ensemble for Bias Calibration

The paper investigates how large language models (LLMs) used as judges in absolute scoring tasks exhibit systematic biases that compromise reliability. It shows that a judge’s task accuracy strongly predicts both its judging accuracy and its directional bias, yet more capable examinee models consistently receive more lenient judgments. To mitigate these biases, the authors propose a calibrated weighted majority voting (WMV) ensemble that estimates judges’ error rates from inter-judge agreement patterns, achieving near-oracle performance without labeled data and improving both accuracy and fairness.

By Gemma Zhang, Prachi Badarayani, Asmi Kumar, Sadid Hasan, Sulaiman Vesal
arXiv AI
Aug 26

A Judge Should Know What Changed:Construct Validity for LLM-as-a-Judge Evaluation

The paper introduces a two‑dimensional construct validity framework for evaluating large language models (LLMs) as judges, defining invariance (S) and sensitivity (R) to construct‑preserving and construct‑changing edits. Experiments across seven judges and four domains reveal high invariance (average S = 0.945) but low sensitivity (average R = 0.319), with sensitivity varying by edit type. Audits of public label sets show that surface‑only predictors can reproduce a substantial portion of labels, underscoring that high agreement does not guarantee construct validity.

By Jianlin Chen, Wenhui Chen, Ziyao Lin, Chi Man Vong
arXiv AI
Aug 24

Share the Judge, Learn the Deferral: Where Specialization Helps LLM Evaluation

The paper investigates two strategies for improving large language model (LLM) evaluation: specialized judge weights and rule‑based deferral policies. Experiments on nearly 100,000 rubric‑conditioned samples show that correct rubrics boost accuracy, while incorrect ones hurt it, and that splitting training data into criterion‑specific experts can severely degrade performance unless the experts are warm‑started from a unified model. The authors demonstrate that lightweight deferral cascades can match or exceed the accuracy of larger standalone judges at a fraction of the compute cost, and they provide practical design rules for building efficient, reliable LLM evaluators.

By Ye Chen, Weining Zhang
arXiv AI
Aug 24

Rigorous Evaluation of Large Language Models for Malaria Drug Discovery: Trade-offs in Performance, Scale, and Resource Utility

The study introduces Malaria-Instruct, a curated instruction-following dataset for malaria virtual screening, and evaluates five open-source large language models (Gemma-2, TxGemma, and LlaSMol-Mistral) against classical machine learning baselines and proprietary models. Fine‑tuned LLMs outperform all baselines, with TxGemma-9B achieving the highest ROC‑AUC (0.731 ± 0.005) and LlaSMol-Mistral-7B delivering the best enrichment factor (EF@1% ≈ 4.99). The results demonstrate that domain‑specific fine‑tuning and chemistry‑aware pretraining are essential for reliable discrimination, positioning fine‑tuned open‑source LLMs as a resource‑efficient alternative for antimalarial virtual screening.

By Marvellous O. Ajala (Magami Open Sciences Initiative), Zainab Ashimiyu-Abdusalam (Magami Open Sciences Initiative), Comfort Adesina (Magami Open Sciences Initiative)
arXiv Machine Learning
Jun 2

OncoReason: Structuring Clinical Reasoning in LLMs for Robust and Interpretable Survival Prediction

arXiv:2510. 17532v2 Announce Type: replace-cross Abstract: Predicting cancer treatment outcomes requires models that are both accurate and interpretable, particularly in the presence of heterogeneous clinical data.

By Raghu Vamshi Hemadri, Geetha Krishna Guruju, Kristi Topollai, Anna Ewa Choromanska
arXiv Machine Learning
Aug 24

Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment

The paper introduces an LLM-as-a-Judge framework for evaluating the outputs of an agentic drug discovery assistant, ChatInvent, deployed at AstraZeneca. It defines four quality dimensions—Completeness, Relevancy, Structural Clarity, and Scope Adherence—alongside deterministic Tool Call Correctness checks, and validates the judge against five expert annotators. After optimizing the best-performing judge with few-shot demonstrations, alignment with human majority votes improves from 0.80 to 0.86, and the framework reveals that informal question phrasing does not degrade output quality.

By Emma Granqvist, Roc\'io Mercado, Samuel Genheden