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Machine Learning for Molecules
José Miguel Hernández-Lobato · Matt Kusner · Brooks Paige · Marwin Segler · Jennifer Wei

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Discovering new molecules and materials is a central pillar of human well-being, providing new medicines, securing the world’s food supply via agrochemicals, or delivering new battery or solar panel materials to mitigate climate change. However, the discovery of new molecules for an application can often take up to a decade, with costs spiraling. Machine learning can help to accelerate the discovery process. The goal of this workshop is to bring together researchers interested in improving applications of machine learning for chemical and physical problems and industry experts with practical experience in pharmaceutical and agricultural development. In a highly interactive format, we will outline the current frontiers and present emerging research directions. We aim to use this workshop as an opportunity to establish a common language between all communities, to actively discuss new research problems, and also to collect datasets by which novel machine learning models can be benchmarked. The program is a collection of invited talks, alongside contributed posters. A panel discussion will provide different perspectives and experiences of influential researchers from both fields and also engage open participant conversation. An expected outcome of this workshop is the interdisciplinary exchange of ideas and initiation of collaboration.

Opening Remarks
Speaker Introduction: Nadine Schneider (Speaker Introduction)
Invited Talk: Nadine Schneider (Talk)
Nadine Schneider
Invited Talk: Nadine Schneider - Live Q&A (Q&A)
Speaker Introduction: Frank Noe (Speaker Introduction)
Invited Talk: Frank Noe (Talk)
Frank Noe
Invited Talk: Frank Noe - Live Q&A (Q&A)
Contributed Talk 1-1 (Talk)
Contributed Talk 1-2 (Talk)
Contributed Talk 1-3 (Talk)
Speaker Introduction: Klaus Robert-Müller (Speaker Introduction)
Invited Talk: Klaus Robert-Müller (Talk)
Klaus-Robert Müller
Invited Talk: Klaus Robert-Müller - Live Q&A (Q&A)
Speaker Introduction: Rocio Mercado (Speaker Introduction)
Invited Talk: Rocio Mercado (Talk)
Rocio Mercado
Invited Talk: Rocio Mercado - Live Q&A (Q&A)
Spotlight Talk 1-1 (Talk)
Spotlight Talk 1-2 (Talk)
Spotlight Talk 1-3 (Talk)
Spotlight Talk 1-4 (Talk)
Panel (Discussion Panel)
Contributed Talk 2-1 (Talk)
Contributed Talk 2-2 (Talk)
Contributed Talk 2-3 (Talk)
Speaker Introduction: Patrick Walters (Speaker Introduction)
Invited Talk: Patrick Walters (Talk)
Patrick Walters
Invited Talk: Patrick Walters - Live Q&A (Q&A)
Speaker Introduction: Yannick Djoumbou Feunang (Speaker Introduction)
Invited Talk: Yannick Djoumbou Feunang (Talk)
Yannick Djoumbou Feunang
Invited Talk: Yannick Djoumbou Feunang - Live Q&A (Q&A)
Spotlight Talk 2-1 (Talk)
Spotlight Talk 2-2 (Talk)
Spotlight Talk 2-3 (Talk)
Spotlight Talk 2-4 (Talk)
Speaker Introduction: Benjamin Sanchez-Lengeling (Speaker Introduction)
Invited Talk: Benjamin Sanchez-Lengeling (Talk)
Benjamin Sanchez-Lengeling
Invited Talk: Benjamin Sanchez-Lengeling - Live Q&A (Q&A)
Speaker Introduction: Jennifer Listgarten (Speaker Introduction)
Invited Talk: Jennifer Listgarten (Talk)
Jennifer Listgarten
Invited Talk: Jennifer Listgarten - Live Q&A (Q&A)
Closing Remarks