Our study contributes to the scheduling and combinatorial optimization literature with new heuristics discovered by leveraging the power of Large Language Models (LLMs). We focus on the single-machine total tardiness (SMTT) problem, which aims to minimize total tardiness by sequencing n jobs on a single processor without preemption, given processing times and due dates. We develop and benchmark two novel LLM-discovered heuristics, the EDD Challenger (EDDC) and MDD Challenger (MDDC), inspired by the well-known Earliest Due Date (EDD) and Modified Due Date (MDD) rules. In contrast to prior studies that employed simpler rule-based heuristics, we evaluate our LLM-discovered algorithms using rigorous criteria, including optimality gaps and solution time derived from a mixed-integer programming (MIP) formulation of SMTT. We compare their performance against state-of-the-art heuristics and exact methods across various job sizes (20, 100, 200, and 500 jobs). For instances with more than 100 jobs, exact methods such as MIP and dynamic programming become computationally intractable. Up to 500 jobs, EDDC improves upon the classic EDD rule and another widely used algorithm in the literature. MDDC consistently outperforms traditional heuristics and remains competitive with exact approaches, particularly on larger and more complex instances. This study shows that human-LLM collaboration can produce scalable, high-performing heuristics for NP-hard constrained combinatorial optimization, even under limited resources when effectively configured.

Auransa, Inc., an artificial intelligence (AI)-driven pharmaceutical company, on 29 Sep 2020 announced a research collaboration around drug discovery to fight COVID-19 and coronaviruses in general, with the Experimental Drug Development Centre (EDDC), Singapore's national platform for drug discovery and development. The partnership brings together two organizations with complementary expertise and a shared goal of improved pandemic response. Auransa's proprietary predictive computational platform, SMarTR Engine, leverages machine learning, advanced analytics, and mathematics in an AI framework to generate insights from molecular data on the disease biology and patient subtypes. EDDC possesses a full range of drug discovery capabilities, including assay development, high throughput screening, antibody cloning, medicinal chemistry, and ADME/toxicology. These capabilities allow EDDC to identify drug hits and leads, and develop them to the preclinical candidate stage in-house.