Research articles

Artificial intelligence approaches can aid medicinal chemists to creatively look for new chemical entities with drug-like properties. A rule-based approach combined with a machine learning model was trained on successful synthetic routes described in chemical patent literature. This process produced computer-generated compounds that mimic known medicines.

Reducing the radiation dose for medical CT scans can provide a less invasive imaging method, but requires a method for reconstructing an image up to the image quality from a full-dose scan. In this article, Wang and colleagues show that the deep learning approach, combined with the feedback from radiologists, produces higher quality reconstructions than or similar to that using the current commercial methods.

High-throughput brain image registration methods that are independent of any pre-processing steps, and are robust under mild image transformations, could accelerate the study of region-specific changes in brain development. A deep learning-based method is therefore developed for automated registration through segmenting brain regions of interest with minimal human supervision.

Deep neural networks are a powerful tool for predicting protein function, but identifying the specific parts of a protein sequence that are relevant to its functions remains a challenge. An occlusion-based sensitivity technique helps interpret these deep neural networks, and can guide protein engineering by locating functionally relevant protein positions.

Many functions of RNA strands that do not code for proteins are still to be deciphered. Methods to classify different groups of non-coding RNA increasingly use deep learning, but the landscape is diverse and methods need to be categorized and benchmarked to move forward. The authors take a close look at six state-of-the-art deep learning non-coding RNA classifiers and compare their performance and architecture.

Diagnostic pathology currently requires substantial human expertise, often with high inter-observer variability. A whole-slide pathology method automates the prediction process and provides computer-aided diagnosis using artificial intelligence.

Accurate manoeuvring of autonomous aerial and aquatic robots requires detailed knowledge of the fluid forces, which can be challenging especially in turbulent water or air. A control method for autonomous underwater vehicles (AUVs) uses intelligent distributed sensing inspired by fish ‘lateral line’ sensing. This is used by many species of fish to feel the flow around them and respond instantly, before they are displaced by disturbances. An AUV designed with such a sensory shell similarly compensates for disturbances and has improved position tracking.

Clustering groups of cells in single-cell RNA sequencing datasets can produce high-resolution information for complex biological questions. However, it is statistically and computationally challenging due to the low RNA capture rate, which results in a high number of false zero count observations. A deep learning approach called scDeepCluster, which efficiently combines a model for explicitly characterizing missing values with clustering, shows high performance and improved scalability with a computing time increasing linearly with sample size.

Biomedical publications provide a rich and largely untapped source of knowledge. INtERAcT exploits word embeddings trained on a corpus of cancer-specific articles to estimate molecular interactions. The algorithm is able to reconstruct molecular pathways associated with ten cancer types, even in corpora of limited size.

Present day quantum technologies enable computations with tens and soon hundreds of qubits. A major outstanding challenge is to measure and benchmark the complete quantum state, a task that grows exponentially with the system size. Generative models based on restricted Boltzmann machines and recurrent neural networks can be employed to solve this quantum tomography problem in a scalable manner.

To perform complex tasks, robots need to learn the relationship between their bodies and dynamic environments. A biologically plausible approach to hardware and software design shows that a robotic tendon-driven limb can make effective movements based on a short period of learning.

Generative machine learning models are used in synthetic biology to find new structures such as DNA sequences, proteins and other macromolecules with applications in drug discovery, environmental treatment and manufacturing. Gupta and Zou propose and demonstrate in silico a feedback-loop architecture to optimize the output of a generative adversarial network that generates synthetic genes to produce ones specifically coding for antimicrobial peptides.

The annotation of medical imaging data requires biological expertise. A human–machine interface connects a deep learning image segmentation system with image viewing software to annotate images.

A fully convolutional neural network is used to create time-resolved three-dimensional dense segmentations of heart images. This dense motion model forms the input to a supervised system called 4Dsurvival that can efficiently predict human survival.

Neuromorphic processors promise to be a low-powered platform for deep learning, but require neural networks that are adapted for binary communication. The Whetstone method achieves this by gradually sharpening activation functions during the training process.

Deep neural networks are increasingly popular in data-intensive applications, but are power-hungry. New types of computer chips that are suited to the task of deep learning, such as memristor arrays where data handling and computing take place within the same unit, are required. A well-used deep learning model called long short-term memory, which can handle temporal sequential data analysis, is now implemented in a memristor crossbar array, promising an energy-efficient and low-footprint deep learning platform.

Not all mathematical questions can be resolved, according to Gödel’s famous incompleteness theorems. It turns out that machine learning can be vulnerable to undecidability too, as is illustrated with an example problem where learnability cannot be proved nor refuted.

Most machine learning approaches extract statistical features from data, rather than the underlying causal mechanisms. A different approach analyses information in a general way by extracting recursive patterns from data using generative models under the paradigm of computability and algorithmic information theory.

Robots need to estimate and adapt to human behaviour, especially when human dynamics change over time. Now adaptive game theory controllers can help robots adapt to human behaviour in a reaching task.