3 papers
cs.LG2026
Diagnosing Heteroskedasticity and Resolving Multicollinearity Paradoxes in Physicochemical Property Prediction
Malikussaid, Septian Caesar Floresko, Ade Romadhony +3
Lipophilicity (logP) prediction remains central to drug discovery, yet linear regression models for this task frequently violate statistical assumptions in ways that invalidate the…
cs.LG2025
Bridging the Plausibility-Validity Gap by Fine-Tuning a Reasoning-Enhanced LLM for Chemical Synthesis and Discovery
Malikussaid, Hilal Hudan Nuha, Isman Kurniawan
Large Language Models frequently generate outputs that appear scientifically reasonable yet violate fundamental principles--a phenomenon we characterize as the "plausibility-validi…
cs.LG2025
VALID-Mol: a Systematic Framework for Validated LLM-Assisted Molecular Design
Malikussaid, Hilal Hudan Nuha, Isman Kurniawan
Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain con…