相关论文: Active learning for affinity prediction of antibod…

Structure based ligand discovery is one of the most successful approaches for augmenting the drug discovery process. Currently, there is a notable shift towards machine learning (ML) methodologies to aid such procedures. Deep learning has…

An active learner is given a class of models, a large set of unlabeled examples, and the ability to interactively query labels of a subset of these examples; the goal of the learner is to learn a model in the class that fits the data well.…

Machine Learning requires large amounts of labeled data to fit a model. Many datasets are already publicly available, nevertheless forcing application possibilities of machine learning to the domains of those public datasets. The…

Hemodynamic parameters such as pressure and wall shear stress play an important role in diagnosis, prognosis, and treatment planning in cardiovascular diseases. These parameters can be accurately computed using computational fluid dynamics…

Antibody-facilitated immune responses are central to the body's defense against pathogens, viruses, and other foreign invaders. The ability of antibodies to specifically bind and neutralize antigens is vital for maintaining immunity. Over…

Most of the existing learning models, particularly deep neural networks, are reliant on large datasets whose hand-labeling is expensive and time demanding. A current trend is to make the learning of these models frugal and less dependent on…

Autonomous physical science is revolutionizing materials science. In these systems, machine learning controls experiment design, execution, and analysis in a closed loop. Active learning, the machine learning field of optimal experiment…

Motivation: The clinical efficacy of antibody therapeutics critically depends on high-affinity target engagement, yet laboratory affinity-maturation campaigns are slow and costly. In computational settings, most protein language models…

Virtual screening of large compound libraries to identify potential hit candidates is one of the earliest steps in drug discovery. As the size of commercially available compound collections grows exponentially to the scale of billions,…

Active learning is a machine learning method aiming at optimal design for model training. At variance with supervised learning, which labels all samples, active learning provides an improved model by labeling samples with maximal…

Prediction of protein-ligand binding affinity is a major goal in drug discovery. Generally, free energy gap is calculated between two states (e.g., ligand binding and unbinding). The energy gap implicitly includes the effects of changes in…

Protein-ligand binding is the process by which a small molecule (drug or inhibitor) attaches to a target protein. Binding affinity, which characterizes the strength of biomolecular interactions, is essential for tackling diverse challenges…

Active Learning is concerned with the question of how to identify the most useful samples for a Machine Learning algorithm to be trained with. When applied correctly, it can be a very powerful tool to counteract the immense data…

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…

Active learning approaches in computer vision generally involve querying strong labels for data. However, previous works have shown that weak supervision can be effective in training models for vision tasks while greatly reducing annotation…

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:…

In standard passive imitation learning, the goal is to learn a target policy by passively observing full execution trajectories of it. Unfortunately, generating such trajectories can require substantial expert effort and be impractical in…

Machine learning researchers have long noticed the phenomenon that the model training process will be more effective and efficient when the training samples are densely sampled around the underlying decision boundary. While this observation…

Simulating complex physical processes across a domain of input parameters can be very computationally expensive. Multi-fidelity surrogate modeling can resolve this issue by integrating cheaper simulations with the expensive ones in order to…

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…