MolVE: An Open-Source Web Platform for Visualizing and Evaluating AI-Designed Molecules to Aid in Prioritization

TL;DR

MolVE is a web platform that helps experts evaluate AI-designed molecules collaboratively and efficiently.

Contribution

The novel contribution is an open-source platform for asynchronous, distributed evaluation of AI-generated molecules.

Findings

MolVE supports secure authentication and interactive molecule visualization.

The platform integrates with machine learning models via APIs and Python services.

It is scalable and deployable in academic and industrial environments.

Abstract

Advances in artificial
intelligence and deep generative models
have enabled the rapid generation of novel molecular structures for
advanced material science and drug discovery. However, the effective
evaluation of these candidates still depends, in the end, on expert
judgment, which is often fragmented and difficult to scale. This work
introduces MolVE, an open-source, web-based platform designed to enable
asynchronous, distributed, and collaborative evaluation of molecules
by experts. The platform combines secure user authentication, data
set management, and interactive 2D/3D visualizations, enabling chemists
and pharmacologists to curate, annotate, and evaluate molecules efficiently.
Additionally, it offers APIs for seamless integration with programming
languages and provides a Python service to run machine learning and
deep learning models. MolVE is a comprehensive, ready-to-deploy application
built with React, Node.js, Express, and PostgreSQL, and is fully containerized
using Docker. This setup enables scalable deployment in both academic
and industrial settings.

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