相关论文: Understanding active learning of molecular docking…

Active learning is a promising paradigm to reduce the labeling cost by strategically requesting labels to improve model performance. However, existing active learning methods often rely on expensive acquisition function to compute,…

Active testing enables label-efficient evaluation of predictive models through careful data acquisition, but it can pose a significant computational cost. We identify cost-saving measures that enable active testing to be scaled up to large…

Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime…

Protein-ligand structure prediction is an essential task in drug discovery, predicting the binding interactions between small molecules (ligands) and target proteins (receptors). Recent advances have incorporated deep learning techniques to…

Despite the great popularity of virtual screening of existing compound libraries, the search for new potential drug candidates also takes advantage of generative protocols, where new compound suggestions are enumerated using various…

The cost of drawing object bounding boxes (i.e. labeling) for millions of images is prohibitively high. For instance, labeling pedestrians in a regular urban image could take 35 seconds on average. Active learning aims to reduce the cost of…

The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily…

Due to the high cost and reliability of sensors, the designers of a pump reduce the needed number of sensors for the estimation of the feasible operating point as much as possible. The major challenge to obtain a good estimation is the low…

Active learning is commonly used to train label-efficient models by adaptively selecting the most informative queries. However, most active learning strategies are designed to either learn a representation of the data (e.g., embedding or…

Learning precise surrogate models of complex computer simulations and physical machines often require long-lasting or expensive experiments. Furthermore, the modeled physical dependencies exhibit nonlinear and nonstationary behavior.…

We introduce a deep learning architecture for structure-based virtual screening that generates fixed-sized fingerprints of proteins and small molecules by applying learnable atom convolution and softmax operations to each compound…

Self-supervised pretraining from static structures of drug-like compounds and proteins enable powerful learned feature representations. Learned features demonstrate state of the art performance on a range of predictive tasks including…

Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…

Current generative models for drug discovery primarily use molecular docking to evaluate the quality of generated compounds. However, such models are often not useful in practice because even compounds with high docking scores do not…

The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…

Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…

To identify a stationary action profile for a population of competitive agents, each executing private strategies, we introduce a novel active-learning scheme where a centralized external observer (or entity) can probe the agents' reactions…

When repeated evaluations for varying parameter configurations of a high-fidelity physical model are required, surrogate modeling techniques based on model order reduction are desired. In absence of the governing equations describing the…

Proteins play crucial roles in every cellular process by interacting with each other, with nucleic acids, metabolites, and other molecules. The resulting assemblies can be very large and intricate and pose challenges to experimental…

Autodock is a widely used molecular modeling tool which predicts how small molecules bind to a receptor of known 3D structure. The current version of AutoDock uses meta-heuristic algorithms in combination with local search methods for doing…