相关论文: Understanding active learning of molecular docking…

In many industrial applications, obtaining labeled observations is not straightforward as it often requires the intervention of human experts or the use of expensive testing equipment. In these circumstances, active learning can be highly…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

Parameter values for seismic processing steps are often chosen on a regular grid of samples and interpolated. Active learning instead attempts to optimally select the samples on which parameter values are chosen. For parameters that do not…

Drug discovery through virtual screening (VS) has become a popular strategy for identifying hits against protein targets. Alongside VS, molecular design further expands accessible chemical space. Together, these approaches have the…

Virtual screening, including molecular docking, plays an essential role in drug discovery. Many traditional and machine-learning based methods are available to fulfil the docking task. The traditional docking methods are normally…

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery. Although several deep learning (DL)…

Machine learning in medical imaging during clinical routine is impaired by changes in scanner protocols, hardware, or policies resulting in a heterogeneous set of acquisition settings. When training a deep learning model on an initial…

The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message-passing graph networks and equivariant models, that require millions of DFT-labeled training structures and…

We investigate active learning in the context of deep neural network models for change detection and map updating. Active learning is a natural choice for a number of remote sensing tasks, including the detection of local surface changes:…

Discovery of the molecular candidates for applications in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries, necessitates development of machine learning algorithms capable of rapid exploration…

Active learning (AL) has been widely applied in chemistry and materials science. In this work we propose a quantum active learning (QAL) method for automatic structural determination of doped nanoparticles, where quantum machine learning…

High-level shape understanding and technique evaluation on large repositories of 3D shapes often benefit from additional information known about the shapes. One example of such information is the semantic segmentation of a shape into…

Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a significant challenge. We introduce LambdaZero, a generative…

Active learning (AL) is a prominent technique for reducing the annotation effort required for training machine learning models. Deep learning offers a solution for several essential obstacles to deploying AL in practice but introduces many…

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…

Model selection is treated as a standard performance boosting step in many machine learning applications. Once all other properties of a learning problem are fixed, the model is selected by grid search on a held-out validation set. This is…

Re-training a deep learning model each time a single data point receives a new label is impractical due to the inherent complexity of the training process. Consequently, existing active learning (AL) algorithms tend to adopt a batch-based…

Molecular and genomic properties are critical in selecting cancer treatments to target individual tumors, particularly for immunotherapy. However, the methods to assess such properties are expensive, time-consuming, and often not routinely…

This study assesses the efficiency of several popular machine learning approaches in the prediction of molecular binding affinity: CatBoost, Graph Attention Neural Network, and Bidirectional Encoder Representations from Transformers. The…

Predicting interactions between biomolecules, such as protein-protein complexes, remains a challenging problem. Despite the many advancements done so far, the performances of docking protocols are deeply dependent on their capability of…