AI Insight
This paper introduces the Model Gateway, a specialized cloud-based platform designed specifically for managing machine learning models in pharmaceutical drug discovery. The system addresses unique industry requirements including multi-model composition for optimizing multiple drug parameters simultaneously, governance structures aligned with scientific organizations, and integration with both traditional molecular design tools and AI agents. Currently deployed at Eli Lilly, the platform manages over 200 models across small molecules, peptides, and antibodies, serving multiple applications throughout the drug development cycle.
Why it matters
The platform demonstrates how pharmaceutical companies can operationalize AI at scale by solving infrastructure challenges specific to drug discovery that generic MLOps platforms cannot address. This work provides a practical blueprint for integrating diverse computational models into production drug development workflows, potentially accelerating the discovery process across the pharmaceutical industry.
Understand the Science
arXiv:2512.05462v2 Announce Type: replace-cross
Abstract: Pharmaceutical drug discovery demands machine learning (ML) infrastructure that goes beyond general-purpose Machine Learning Operations (MLOps): inference-time composition of multiple models for multi-parameter optimization (MPO), version management for physics-based models without serialized ML artifacts, enterprise compound library precomputation, and governance structured around scientific organizational units rather than generic access controls. No existing commercial or open-source platform simultaneously addresses this full set of requirements. This paper presents the Model Gateway, a cloud-based platform for managing machine learning and scientific computational models across drug discovery pipelines, providing centralized version control, pharma-structured governance, asynchronous execution, consensus model orchestration, automated retraining, and a unified application programming interface (API) service for heterogeneous clients including molecular design suites and Large Language Model (LLM) agents. In production at Eli Lilly, the platform governs more than 200 deployed models spanning small molecule, peptide, and antibody modalities and serves more than five downstream applications across all phases of the Design-Make-Test-Analyze cycle.
Source: Model Gateway: Management Platform for Model-Driven Drug Discovery