# DrugPlayGround: Benchmarking Large Language Models and Embeddings for Drug Discovery

arXiv: https://arxiv.org/abs/2604.02346 · HTML: https://mlsanity.com/paper/2604.02346/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 13 of its 57 references that are in the map.
- First posted on arXiv 11 Feb 2026.

## Builds on (most cited first, 13 of 13)

- [On the Opportunities and Risks of Foundation Models](https://mlsanity.com/paper/2108.07258/) (2021)
- [A Comprehensive Overview of Large Language Models](https://mlsanity.com/paper/2307.06435/) (2023)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [RadGraph: Extracting Clinical Entities and Relations from Radiology Reports](https://mlsanity.com/paper/2106.14463/) (2021)
- [Opportunities and Challenges for ChatGPT and Large Language Models in Biomedicine and Health](https://mlsanity.com/paper/2306.10070/) (2023)
- [Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution](https://mlsanity.com/paper/2204.13545/) (2022)
- [DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration](https://mlsanity.com/paper/2411.15692/) (2024)
- [DeepDDS: deep graph neural network with attention mechanism to predict synergistic drug combinations](https://mlsanity.com/paper/2107.02467/) (2021)
- [Uni-Mol2: Exploring Molecular Pretraining Model at Scale](https://mlsanity.com/paper/2406.14969/) (2024)
- [SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration](https://mlsanity.com/paper/2409.02231/) (2024)
- [SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design](https://mlsanity.com/paper/2307.11694/) (2023)
- [SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models](https://mlsanity.com/paper/2503.12602/) (2025)
- [MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning](https://mlsanity.com/paper/2506.00009/) (2025)

## Abstract (arXiv)

Large language models (LLMs) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization, and enabling more scalable and cost-effective drug discovery pipelines. However there is currently a lack of objective assessments of LLM performance to ascertain their advantages and limitations over traditional drug discovery platforms. To tackle this emergent problem, we have developed DrugPlayGround, a framework to evaluate and benchmark LLM performance for generating meaningful text-based descriptions of physiochemical drug characteristics, drug synergism, drug-protein interactions, and the physiological response to perturbations introduced by drug molecules. Moreover, DrugPlayGround is designed to work with domain experts to provide detailed explanations for justifying the predictions of LLMs, thereby testing LLMs for chemical and biological reasoning capabilities to push their greater use at the frontier of drug discovery at all of its stages.