Related papers: Understanding active learning of molecular docking…

Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques. However, the scarcity of labeled data for organic materials…

In drug discovery, structure-based virtual high-throughput screening (vHTS) campaigns aim to identify bioactive ligands or "hits" for therapeutic protein targets from docked poses at specific binding sites. However, while generally…

The great success that deep models have achieved in the past is mainly owed to large amounts of labeled training data. However, the acquisition of labeled data for new tasks aside from existing benchmarks is both challenging and costly.…

Machine learning surrogate models for quantum mechanical simulations has enabled the field to efficiently and accurately study material and molecular systems. Developed models typically rely on a substantial amount of data to make reliable…

Large amounts of labeled training data are one of the main contributors to the great success that deep models have achieved in the past. Label acquisition for tasks other than benchmarks can pose a challenge due to requirements of both…

Contour location$\unicode{x2014}$the process of sequentially training a surrogate model to identify the design inputs that result in a pre-specified response value from a single computer experiment$\unicode{x2014}$is a well-studied active…

Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We…

Deep learning surrogate modeling shows great promise for subsurface flow applications, but the training demands can be substantial. Here we introduce a new surrogate modeling framework to predict CO2 saturation, pressure and surface…

The demands on visual recognition systems do not end with the complexity offered by current large-scale image datasets, such as ImageNet. In consequence, we need curious and continuously learning algorithms that actively acquire knowledge…

Molecular dynamics (MD) simulations are a crucial computational tool for researchers to understand and engineer molecular structure and function in areas such as drug discovery, protein engineering, and material design. Despite their…

For computational efficiency, surrogate models have been used to emulate mathematical simulators for physical or biological processes. High-speed simulation is crucial for conducting uncertainty quantification (UQ) when the simulation is…

This paper presents a novel approach to active learning that takes into account the non-independent and identically distributed (non-i.i.d.) structure of a clinical trial setting. There exists two types of clinical trials: retrospective and…

Artificial Neural Networks (ANN) have been popularized in many science and technological areas due to their capacity to solve many complex pattern matching problems. That is the case of Virtual Screening, a research area that studies how to…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

Active learning aims to select the minimum amount of data to train a model that performs similarly to a model trained with the entire dataset. We study the potential of active learning for image segmentation in underwater infrastructure…

High-fidelity simulation models are widely used to analyze complex stochastic systems, but their high computational cost motivates the development of cheaper surrogate models that approximate the simulation model's input-output…

A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e.g., an ability to activate or suppress a specific protein via binding to it. Molecular docking is a common technique for…

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

Active learning is a subfield of machine learning that focuses on improving the data collection efficiency of expensive-to-evaluate systems. Especially, active learning integrated surrogate modeling has shown remarkable performance in…

In this paper, we devise a novel interactive satellite image change detection algorithm based on active learning. The proposed framework is iterative and relies on a question and answer model which asks the oracle (user) questions about the…