相关论文: Vib2Conf: AI-driven discrimination of molecular co…

There will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure correlation, which is to elucidate molecular…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…

2D convolution (Conv2d), which is responsible for extracting features from the input image, is one of the key modules of a convolutional neural network (CNN). However, Conv2d is vulnerable to image corruptions and adversarial samples. It is…

Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…

Accurate classification of second-trimester fetal ultrasound images remains challenging due to low image quality, high intra-class variability, and significant class imbalance. In this work, we introduce a simple yet powerful, biologically…

Vision transformers have shown great potential in various computer vision tasks owing to their strong capability to model long-range dependency using the self-attention mechanism. Nevertheless, they treat an image as a 1D sequence of visual…

Volatile Organic Compounds (VOCs) are organic molecules that have low boiling points and therefore easily evaporate into the air. They pose significant risks to human health, making their accurate detection the crux of efforts to monitor…

This paper does not attempt to design a state-of-the-art method for visual recognition but investigates a more efficient way to make use of convolutions to encode spatial features. By comparing the design principles of the recent…

Deep learning (DL) has revolutionized many fields such as materials design and protein folding. Recent studies have demonstrated the advantages of DL in the inverse design of structural colors, by effectively learning the complex nonlinear…

The reconstruction of cortical surfaces from brain magnetic resonance imaging (MRI) scans is essential for quantitative analyses of cortical thickness and sulcal morphology. Although traditional and deep learning-based algorithmic pipelines…

Masked image modeling (MIM) has become a prevalent pre-training setup for vision foundation models and attains promising performance. Despite its success, existing MIM methods discard the decoder network during downstream applications,…

Biomedical imaging is unequivocally dependent on the ability to reconstruct interpretable and high-quality images from acquired sensor data. This reconstruction process is pivotal across many applications, spanning from magnetic resonance…

For brain tumour segmentation, deep learning models can achieve human expert-level performance given a large amount of data and pixel-level annotations. However, the expensive exercise of obtaining pixel-level annotations for large amounts…

In this work we set out to find a method to classify protein structures using a Deep Learning methodology. Our Artificial Intelligence has been trained to recognize complex biomolecule structures extrapolated from the Protein Data Bank…

EEG-based visual neural decoding aims to align neural responses with visual stimuli for tasks such as image retrieval. However, limited paired data and a fundamental mismatch between high-fidelity digital images and biological visual…

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…

Coherent dynamics of coupled molecules are effectively characterized by the two-dimensional (2D) electronic coherent spectroscopy. Depending on the coupling between electronic and vibrational states, oscillating signals of purely…

We introduce a reversible deep learning model for 13C NMR that uses a single conditional invertible neural network for both directions between molecular structures and spectra. The network is built from i-RevNet style bijective blocks, so…