About - Registration - Schedule - Keynote Speakers - Keynote Abstracts - Accepted Contributions - Important Dates - Call for Papers

About

This will be the 5th-year edition of the ML4Molecules workshop organized by the ELLIS research program on “Machine Learning for Molecule Discovery”. This research program brings together a pan-European community dedicated to accelerating molecular discovery through cutting-edge AI. The meeting will serve as a key opportunity for members and collaborators to present their latest research in the area, exchange insights, coordinate research efforts, and align on strategic goals. ML4Molecules 2025 will focus on the latest developments in generative models, large language models (LLMs), and scalable AI systems for applications in chemistry, drug discovery, and materials science. We will explore topics such as: 1) Foundation and diffusion models for molecule generation, 2) Cross-modal and cross-domain learning (e.g., text, structure, experimental data), 3) AI-driven synthesis planning and reaction prediction, 4) Interpretable and data-efficient ML approaches. 5) Practical considerations in deploying ML in real-world molecular pipelines, etc. In addition to technical sessions, this edition will host the annual meeting of the ELLIS Program on Machine Learning for Molecule Discovery. Building on the progress of previous editions — from foundational methods (2021), critical assessments (2022–2023), to the LLM and foundation model revolution (2024) — ML4Molecules 2025 will foster rigorous, interdisciplinary dialogue and chart new directions for impactful molecular AI research.

Registration

Schedule

Keynote Speakers

Accepted contributions (poster)

Important dates

Call for papers

Best Paper Award

Organizing Committee and Contact

Chairs: Nadine Schneider, Francesca Grisoni, and Jose Miguel Hernandez Lobato

Organizing committee:

Contact: ml4molecules@ml.jku.at