Closed-loop optimization of fast-charging protocols for batteries with machine learning.

Simultaneously optimizing many design parameters in time-consuming experiments causes bottlenecks in a broad range of scientific and engineering disciplines1,2. One such example is process and control optimization for lithium-ion batteries during materials selection, cell manufacturing and operation. A typical objective is to maximize battery lifetime; however, conducting even a single experiment to evaluate lifetime can take months to years3-5. Furthermore, both large parameter spaces and high sampling variability3,6,7 necessitate a large number of experiments. Hence, the key challenge is to reduce both the number and the duration of the experiments required. Here we develop and demonstrate a machine learning methodology  to efficiently optimize a parameter space specifying the current and voltage profiles of six-step, ten-minute fast-charging protocols for maximizing battery cycle life, which can alleviate range anxiety for electric-vehicle users8,9. We combine two key elements to reduce the optimization cost: an early-prediction model5, which reduces the time per experiment by predicting the final cycle life using data from the first few cycles, and a Bayesian optimization algorithm10,11, which reduces the number of experiments by balancing exploration and exploitation to efficiently probe the parameter space of charging protocols. Using this methodology, we rapidly identify high-cycle-life charging protocols among 224 candidates in 16 days (compared with over 500 days using exhaustive search without early prediction), and subsequently validate the accuracy and efficiency of our optimization approach. Our closed-loop methodology automatically incorporates feedback from past experiments to inform future decisions and can be generalized to other applications in battery design and, more broadly, other scientific domains that involve time-intensive experiments and multi-dimensional design spaces

Automated patent extraction powers generative modeling in focused chemical spaces

Deep generative models have emerged as an exciting avenue for inverse molecular design, with progress coming from the interplay between training algorithms and molecular representations. One of the key challenges in their applicability to materials science and chemistry has been the lack of access to sizeable training datasets with property labels. Published patents contain the first disclosure of new materials prior to their publication in journals, and are a vast source of scientific knowledge that has remained relatively untapped in the field of data-driven molecular design. Because patents are filed seeking to protect specific uses, molecules in patents can be considered to be weakly labeled into application classes. Furthermore, patents published by the US Patent and Trademark Office (USPTO) are downloadable and have machine-readable text and molecular structures. In this work, we train domain-specific generative models using patent data sources by developing an automated pipeline to go from USPTO patent digital files to the generation of novel candidates with minimal human intervention. We test the approach on two in-class extracted datasets, one in organic electronics and another in tyrosine kinase inhibitors. We then evaluate the ability of generative models trained on these in-class datasets on two categories of tasks (distribution learning and property optimization), identify strengths and limitations, and suggest possible explanations and remedies that could be used to overcome these in practice

Interpreting Deep Learning Features for Myoelectric Control: A Comparison with Handcrafted Features

The research in myoelectric control systems primarily focuses on extracting discriminative representations from the electromyographic (EMG) signal by designing handcrafted features. Recently, deep learning techniques have been applied to the challenging task of EMG-based gesture recognition. The adoption of these techniques slowly shifts the focus from feature engineering to feature learning. However, the black-box nature of deep learning makes it hard to understand the type of information learned by the network and how it relates to handcrafted features. Additionally, due to the high variability in EMG recordings between participants, deep features tend to generalize poorly across subjects using standard training methods. Consequently, this work introduces a new multi-domain learning algorithm, named ADANN, which significantly enhances (p=0.00004) inter-subject classification accuracy by an average of 19.40% compared to standard training. Using ADANN-generated features, the main contribution of this work is to provide the first topological data analysis of EMG-based gesture recognition for the characterisation of the information encoded within a deep network, using handcrafted features as landmarks. This analysis reveals that handcrafted features and the learned features (in the earlier layers) both try to discriminate between all gestures, but do not encode the same information to do so. Furthermore, using convolutional network visualization techniques reveal that learned features tend to ignore the most activated channel during gesture contraction, which is in stark contrast with the prevalence of handcrafted features designed to capture amplitude information. Overall, this work paves the way for hybrid feature sets by providing a clear guideline of complementary information encoded within learned and handcrafted features.Comment: The first two authors shared first authorship. The last three authors shared senior authorship. 32 page