Related papers: Modeling and Active Learning for Experiments with …

Quantum circuit mapping is a critical process in quantum computing that involves adapting logical quantum circuits to adhere to hardware constraints, thereby generating physically executable quantum circuits. Current quantum circuit mapping…

Computer experiments with both quantitative and qualitative (QQ) inputs are commonly used in science and engineering applications. Constructing desirable emulators for such computer experiments remains a challenging problem. In this…

Many chemical and biological experiments involve multiple treatment factors and often it is convenient to fit a nonlinear model in these factors. This nonlinear model can be mechanistic, empirical or a hybrid of the two. Motivated by…

Dynamic optimization of nonlinear chemical systems -- such as batch reactors -- should be applied online, and the suitable control taken should be according to the current state of the system rather than the current time instant. The recent…

Designing effective prompts is essential to guiding large language models (LLMs) toward desired responses. Automated prompt engineering aims to reduce reliance on manual effort by streamlining the design, refinement, and optimization of…

The experimental evaluation of many quantum mechanical quantities requires the estimation of several directly measurable observables, such as local observables. Due to the necessity to repeat experiments on individual quantum systems in…

Simulating molecular systems on quantum processors has the potential to surpass classical methods in computational resource efficiency. The limited qubit connectivity, small processor size, and short coherence times of near-term quantum…

Multiple query criteria active learning (MQCAL) methods have a higher potential performance than conventional active learning methods in which only one criterion is deployed for sample selection. A central issue related to MQCAL methods…

Easy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref: J. Comput. Chem. 2023, 44, 1174], we further propose 1)…

A framework is introduced for actively and adaptively solving a sequence of machine learning problems, which are changing in bounded manner from one time step to the next. An algorithm is developed that actively queries the labels of the…

In many real world applications, reinforcement learning agents have to optimize multiple objectives while following certain rules or satisfying a list of constraints. Classical methods based on reward shaping, i.e. a weighted combination of…

This paper introduces an approach to Reinforcement Learning Algorithm by comparing their immediate rewards using a variation of Q-Learning algorithm. Unlike the conventional Q-Learning, the proposed algorithm compares current reward with…

Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…

We present an approach called Q-probing to adapt a pre-trained language model to maximize a task-specific reward function. At a high level, Q-probing sits between heavier approaches such as finetuning and lighter approaches such as few shot…

In many areas of science and engineering, discovering the governing differential equations from the noisy experimental data is an essential challenge. It is also a critical step in understanding the physical phenomena and prediction of the…

We propose a machine learning based approach to accelerate quantum approximate optimization algorithm (QAOA) implementation which is a promising quantum-classical hybrid algorithm to prove the so-called quantum supremacy. In QAOA, a…

Synthesizable molecular design (also known as synthesizable molecular optimization) is a fundamental problem in drug discovery, and involves designing novel molecular structures to improve their properties according to drug-relevant oracle…

Active learning is usually applied to acquire labels of informative data points in supervised learning, to maximize accuracy in a sample-efficient way. However, maximizing the accuracy is not the end goal when the results are used for…

In clinical practice, physicians make a series of treatment decisions over the course of a patient's disease based on his/her baseline and evolving characteristics. A dynamic treatment regime is a set of sequential decision rules that…

Objective: Estimation of the global optima of multiple model parameters is valuable in imaging to form a reliable diagnostic image. Given non convexity of the objective function, it is challenging to avoid from different local minima.…