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Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis of reaction pathways and stability assessment…

The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar Information Of Nuclei) machine learning system provides an efficient and accurate route to the prediction of NMR parameters from 3-dimensional chemical structures. Here we…

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this…

Optimal operation of chemical processes is vital for energy, resource, and cost savings in chemical engineering. The problem of optimal operation can be tackled with reinforcement learning, but traditional reinforcement learning methods…

Accurate prediction of NMR chemical shifts can in principle help refine aqueous solution structure of proteins to the quality of X-ray structures. We report a new machine learning algorithm for protein chemical shift prediction that…

A wide variety of real life complex networks are prohibitively large for modeling, analysis and control. Understanding the structure and dynamics of such networks entails creating a smaller representative network that preserves its relevant…

Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio data faithfully to continuous and…

Mechanistic interpretability is an emerging diagnostic approach for neural models that has gained traction in broader natural language processing domains. This paradigm aims to provide attribution to components of neural systems where…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods…

Fast and accurate data-driven prediction of molecular properties is pivotal to scientific advancements across myriad chemical domains. Deep learning methods have recently garnered much attention, despite their inability to outperform…

Many important physical processes have dynamics that are too complex to completely model analytically. Optimisation of such processes often relies on intuition, trial-and-error, or the construction of empirical models. Machine learning…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

The widespread use of deep neural networks has achieved substantial success in many tasks. However, there still exists a huge gap between the operating mechanism of deep learning models and human-understandable decision making, so that…

Although deep reinforcement learning has become a promising machine learning approach for sequential decision-making problems, it is still not mature enough for high-stake domains such as autonomous driving or medical applications. In such…

Developing improved predictive models for multi-molecular systems is crucial, as nearly every chemical product used results from a mixture of chemicals. While being a vital part of the industry pipeline, the chemical mixture space remains…

Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex…

Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…

The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…

Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and…