Machine Learning for Molecules and Materials

The success of machine learning has been demonstrated time and time again in classification, generative modelling, and reinforcement learning. In particular, we have recently seen interesting developments where ML has been applied to the natural sciences (chemistry, physics, materials science, neuroscience and biology). Here, often the data is not abundant and very costly. This workshop will focus on the unique challenges of applying machine learning to molecules and materials.

Accurate prediction of chemical and physical properties is a crucial ingredient toward rational compound design in chemical and pharmaceutical industries. Many discoveries in chemistry can be guided by screening large databases of computational molecular structures and properties, but high level quantum-chemical calculations can take up to several days per molecule or material at the required accuracy, placing the ultimate achievement of in silico design out of reach for the foreseeable future. In large part the current state of the art for such problems is the expertise of individual researchers or at best highly-specific rule-based heuristic systems. Efficient methods in machine learning, applied to property and structure prediction, can therefore have pivotal impact in enabling chemical discovery and foster fundamental insights.

Because of this, in the past few years there has been a flurry of recent work towards designing machine learning techniques for molecule [1, 2, 4-11, 13-18, 20, 21, 23-32, 34-38] and material data [1-3, 5, 6, 12, 19, 24, 33]. These works have drawn inspiration from and made significant contributions to areas of machine learning as diverse as learning on graphs to models in natural language processing. Recent advances enabled the acceleration of molecular dynamics simulations, contributed to a better understanding of interactions within quantum many-body systems and increased the efficiency of density functional theory based quantum mechanical modeling methods. This young field offers unique opportunities for machine learning researchers and practitioners, as it presents a wide spectrum of challenges and open questions, including but not limited to representations of physical systems, physically constrained models, manifold learning, interpretability, model bias, and causality.

The goal of this workshop is to bring together researchers and industrial practitioners in the fields of computer science, chemistry, physics, materials science, and biology all working to innovate and apply machine learning to tackle the challenges involving molecules and materials. 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.


References
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