Research articles

Current limb-driven methods often result in suboptimal prosthetic motions. Kühn and colleagues develop a framework called synergy complement control (SCC) that advances prosthetics by learning ‘cyborg’ limb-driven control, ensuring natural coordination. Validated in diverse trials, SCC offers reliable and intuitive enhancement for limb functionality.

Modelling the statistical and geometrical properties of particle trajectories in turbulent flows is key to many scientific and technological applications. Li and colleagues introduce a data-driven diffusion model that can generate high-Reynolds-number Lagrangian turbulence trajectories with statistical properties consistent with those of the training set and even generalize to rare, intense events unseen during training.

Fragment-based molecular design uses chemical motifs and combines them into bio-active compounds. While this approach has grown in capability, molecular linker methods are restricted to linking fragments one by one, which makes the search for effective combinations harder. Igashov and colleagues use a conditional diffusion model to link multiple fragments in a one-shot generative process.

Recent research has focused on restoring speech in populations with neurological deficits. Chen, Wang et al. develop a framework for decoding speech from neural signals, which could lead to innovative speech prostheses.

Identifying compounds in tandem mass spectrometry requires extensive databases of known compounds or computational methods to simulate spectra for samples not found in databases. Simulating tandem mass spectra is still challenging, and long-range connections in particular are difficult to model for graph neural networks. Young and colleagues use a graph transformer model to learn patterns of long-distance relations between atoms and molecules.

The 5′ untranslated region is a critical regulatory region of mRNA, influencing gene expression regulation and translation. Chu, Yu and colleagues develop a language model for analysing untranslated regions of mRNA. The model, pretrained on data from diverse species, enhances the prediction of mRNA translation activities and has implications for new vaccine design.

Using machine learning methods to model interatomic potentials enables molecular dynamics simulations with ab initio level accuracy at a relatively low computational cost, but requires a large number of labelled training data obtained through expensive ab initio computations. Cui and colleagues propose a geometric learning framework that leverages self-supervised learning pretraining to enhance existing machine learning based interatomic potential models at a negligible additional computational cost.

In early 2023, Bai and colleagues presented DrugBAN, an interpretable method for drug–target prediction. In this Reusability Report, Xu and colleagues reproduce the original findings and provide a careful exploration of cross-domain adaptability.

Generative models for chemical structures are often trained to create output in the common SMILES notation. Michael Skinnider shows that training models with the goal of avoiding the generation of incorrect SMILES strings is detrimental to learning other chemical properties and that allowing models to generate incorrect molecules, which can be easily removed post hoc, leads to better performing models.

AI methods can discover new antibiotics but existing methods have limitations. Swanson et al. develop a generative AI model that learns to design molecules that are easy to synthesize. The authors apply the model to design and validate novel antibiotics against the bacterial pathogen Acinetobacter baumannii.

Foundation models have transformed artificial intelligence by training on vast amounts of broad unlabelled data. Pai et al. present a foundation model leading to more accurate, efficient and robust cancer imaging biomarkers, especially in use cases with small training datasets.

Deep learning generative approaches have been used in recent years to discover new molecules with drug-like properties. To improve the performance of such approaches, Yang et al. add chemical binding knowledge to a deep generative framework and demonstrate, including by wet-lab verification, that the method can find valid molecules that successfully bind to target proteins.

Genome-wide association studies allow connecting genomic information with complex traits. Rodrigo Bonazzola et al. develop a framework consisting of several deep learning tools to improve the discoverability of genes that influence specific geometric features of the heart.

Visual representations are thought to develop from visual experience and inductive biases. Orhan and Lake show that modern machine learning algorithms can learn visual knowledge from a few hundred hours of longitudinal headcam recordings collected from young children during the course of early development, without strong inductive biases.

This Reusability Report examines a recently published deep learning method PENCIL by Ren et al. for identifying phenotype populations in single-cell data. Cao et al. reproduce here the main results, analyse the sensitivity of the method to model parameters and describe how the method can be used to create a signature for immunotherapy response markers.

Mutations can increase or decrease a protein’s ability to bind to other proteins, but modelling multiple mutations becomes computationally intractable. Lan and colleagues propose an adversarial deep learning architecture to guide the choice of mutations to optimize binding affinities.

Machine learning methods have made great advances in modelling protein sequences for a variety of downstream tasks. The representation used as input for these models has been primarily the sequence of amino acids. Outeiral and Deane show that using codon sequences instead can improve protein representations and lead to model performance.

Algorithmic decisions have a history of harming already marginalized populations. In an effort to combat these discriminative patterns, data-driven methods are used to comprehend these patterns, and recently also to identify disadvantaged communities to allocate resources. Huynh et al. analyse one of these tools and show a concerning sensitivity to input parameters that can lead to unintentional biases with substantial financial consequences.

A parameterized physical model that uses unpaired datasets for adaptive holographic imaging was published in Nature Machine Intelligence in 2023. Zhang and colleagues evaluate its performance and extend it to non-perfect optical systems by integrating specific optical response functions.

Deep learning language models have proved useful for both natural language and protein modelling. Similar to semantics in natural language, protein functions are complex and depend on the context of their environment, rather than on the similarity of sequences. Kulmanov and colleagues present an approach to frame function prediction as semantic entailment using a neuro-symbolic model to augment a large protein language model.