相关论文: High throughput screening with machine learning

The trade-off between predictive accuracy and data availability makes it difficult to predict protein--protein binding affinity accurately. The lack of experimentally resolved protein structures limits the performance of structure-based…

High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…

Accurate prediction of drug-target binding affinity can accelerate drug discovery by prioritizing promising compounds before costly wet-lab screening. While deep learning has advanced this task, most models fuse ligand and protein…

Click-through rate (CTR) prediction, which aims to predict the probability of a user clicking on an ad or an item, is critical to many online applications such as online advertising and recommender systems. The problem is very challenging…

Retrosynthesis prediction is one of the fundamental challenges in organic synthesis. The task is to predict the reactants given a core product. With the advancement of machine learning, computer-aided synthesis planning has gained…

We present a novel approach for the prediction of anticancer compound sensitivity by means of multi-modal attention-based neural networks (PaccMann). In our approach, we integrate three key pillars of drug sensitivity, namely, the molecular…

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…

Most models of visual attention aim at predicting either top-down or bottom-up control, as studied using different visual search and free-viewing tasks. In this paper we propose the Human Attention Transformer (HAT), a single model that…

Although transformers have become the neural architectures of choice for natural language processing, they require orders of magnitude more training data, GPU memory, and computations in order to compete with convolutional neural networks…

Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation,…

Transformers have attracted increasing interests in computer vision, but they still fall behind state-of-the-art convolutional networks. In this work, we show that while Transformers tend to have larger model capacity, their generalization…

In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…

Object pose estimation is a long-standing problem in computer vision. Recently, attention-based vision transformer models have achieved state-of-the-art results in many computer vision applications. Exploiting the permutation-invariant…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

Vision Transformers $(\texttt{ViT})$ have become the architecture of choice for many computer vision tasks, yet their performance in computer-aided diagnostics remains limited. Focusing on breast cancer detection from mammograms, we…

Breast cancer is the most common cancers and early detection from mammography screening is crucial in improving patient outcomes. Assessing mammographic breast density is clinically important as the denser breasts have higher risk and are…

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…

We tackle the problem of protein secondary structure prediction using a common task framework. This lead to the introduction of multiple ideas for neural architectures based on state of the art building blocks, used in this task for the…

Predicting a ligand's bound pose to a target protein is a key component of early-stage computational drug discovery. Recent developments in machine learning methods have focused on improving pose quality at the cost of model runtime. For…

A few models have tried to tackle the link prediction problem, also known as knowledge graph completion, by embedding knowledge graphs in comparably lower dimensions. However, the state-of-the-art results are attained at the cost of…