•An overview of reinforcement learning with tutorials for industrial practitioners on implementing RL solutions into process control applications.•An introduction to different reinforcement learning ...algorithms.•Recent successes of RL applications with emphasis on process control applications.•A comparison with traditional optimal control methods.
In recent years, reinforcement learning (RL) has attracted significant attention from both industry and academia due to its success in solving some complex problems. This paper provides an overview of RL along with tutorials for practitioners who are interested in implementing RL solutions into process control applications. The paper starts by providing an introduction to different reinforcement learning algorithms. Then, recent successes of RL applications across different industries will be explored, with more emphasis on process control applications. A detailed RL implementation example will also be shown. Afterwards, RL will be compared with traditional optimal control methods, in terms of stability and computational complexity among other factors, and the current shortcomings of RL will be introduced. This paper is concluded with a summary of RL’s potential advantages and disadvantages.
To study large molecular systems beyond the system size that the current state-of-the-art
ab initio
electronic structure methods could handle, fragment-based quantum mechanical (QM) approaches have ...been developed over the past years, and proved to be efficient in dealing with large molecular systems at various
ab initio
levels. According to the fragmentation approach, a large molecular system can be divided into subsystems (fragments), and subsequently the property of the whole system can be approximately obtained by taking a proper combination of the corresponding terms of individual fragments. Therefore, the standard QM calculation of a large system could be circumvented by carrying out a series of calculations on small fragments, which significantly promotes computational efficiency. The electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method is one of the fragment-based QM approaches which has been developed by our research group in recent years. This Perspective presents the theoretical framework of this fragmentation method and its applications in biomolecules, molecular clusters, molecular crystals and liquids, including total energy calculation, protein-ligand/protein binding affinity prediction, geometry optimization, vibrational spectrum simulation,
ab initio
molecular dynamics simulation, and prediction of excited-state properties.
To study large molecular systems beyond the system size that the current state-of-the-art
ab initio
electronic structure methods could handle, fragment-based quantum mechanical (QM) approaches have been developed over the past years, and proved to be efficient in dealing with large molecular systems at various
ab initio
levels.
Osteosarcoma (OS) is the most common primary bone malignancy that affects children and young adults. OS is characterized by a high degree of malignancy, strong invasiveness, rapid disease ...progression, and extremely high mortality rate; it is considered as a serious threat to the human health globally. The incidence of OS is common in the metaphysis of long tubular bones, but rare in the spine, pelvis, and sacrum areas; moreover, majority of the OS patients present with only a single lesion. OS has a bimodal distribution pattern, that is, its incidence peaks in the second decade of life and in late adulthood. We examine historical and current literature to present a succinct review of OS. In this review, we have discussed the types, clinical diagnosis, and modern and future treatment methods of OS. The purpose of this article is to inspire new ideas to develop more effective therapeutic options.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
The organ-on-a-chip (OOAC) is in the list of top 10 emerging technologies and refers to a physiological organ biomimetic system built on a microfluidic chip. Through a combination of cell biology, ...engineering, and biomaterial technology, the microenvironment of the chip simulates that of the organ in terms of tissue interfaces and mechanical stimulation. This reflects the structural and functional characteristics of human tissue and can predict response to an array of stimuli including drug responses and environmental effects. OOAC has broad applications in precision medicine and biological defense strategies. Here, we introduce the concepts of OOAC and review its application to the construction of physiological models, drug development, and toxicology from the perspective of different organs. We further discuss existing challenges and provide future perspectives for its application.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
Accurate prediction of physicochemical properties of ionic liquids (ILs) is of great significance to understand and design novel ILs with unique properties. This study employed the electrostatically ...embedded generalized molecular fractionation (EE-GMF) method for accurate energy calculation of IL clusters. The accuracy and efficiency of the EE-GMF method are systematically assessed at different ab initio levels (including HF, DFT and MP2) with diverse basis sets. With the fixed charge model for the embedding field, the deviations of the EE-GMF approach from conventional full system calculations are within 2.58 kcal mol
for all IL clusters with up to 30 ion pairs (720 atoms), tested in this study. Moreover, this linear-scaling fragment quantum mechanical (QM) method can significantly reduce the total computational cost for post-HF methods. The EE-GMF approach is well-suited for studying the energetic, structural and dynamical properties of ILs using high-level ab initio theories.
In this paper, we provide a tutorial review of recent results in the design of distributed model predictive control systems. Our goal is to not only conceptually review the results in this area but ...also to provide enough algorithmic details so that the advantages and disadvantages of the various approaches can become quite clear. In this sense, our hope is that this paper would complement a series of recent review papers and catalyze future research in this rapidly evolving area. We conclude discussing our viewpoint on future research directions in this area.
Process evaluation is widely accepted as an effective strategy to improve product quality and shorten its development cycle. However, there has been very little research on how to evaluate the ...process plan with the dynamic change of the machining condition and uncertain available manufacturing resources. This paper proposes a novel process evaluation method based on digital twin technology. Three core technologies embodied in the proposed method are illustrated in details: 1) real-time mapping mechanism between the collected data in machining and the process design information; 2) construction of the digital twin-based machining process evaluation (DT-MPPE) framework; and 3) process evaluation driven by digital twin data. To elaborate on how to apply the proposed method to the reality, we present a detailed implementation process of the proposed DT-MPPE method for the key parts of the marine diesel engine. Meanwhile, the future work to completely fulfill digital twin-based smart process planning for complex products is discussed.
Half-sandwich pseudo-octahedral pentamethylcyclopentadienyl Ir
complexes of the type (η
-Cp
)Ir(C^C)ClPF
, where Cp
is pentamethylcyclopentadienyl (Cp*), or its phenyl (Cp
= C
Me
C
H
) or biphenyl ...(Cp
= C
Me
C
H
C
H
) derivatives, and the C^C-chelating ligands are different N-heterocyclic carbene (NHC) ligands, have been synthesized and characterized. Three X-ray crystal structures have been determined. Except for Cp* complex 1A, the other eleven complexes 1B-4C all showed potent cytotoxicity, with IC
values ranging from 2.9 to 46.3 μM toward HeLa human cervical cancer cells. The potency toward HeLa cells increased with additional phenyl substitution on Cp*: Cp
> Cp
> Cp*, and increased with the size of chain substitution on the C^C-ligand in the order: ph > butyl > ethyl > methyl. Complex (η
-C
Me
C
H
C
H
)Ir(L4)ClPF
(4C) displayed the highest potency, and was about 3 times more active than the clinical platinum drug cisplatin. Complexes 1A-4C all undergo hydrolysis and their kinetics was studied. DNA binding appears not to be the major mechanism of action. The ability of these iridium complexes to catalyze hydride transfer from the coenzyme NADH to NAD
was studied. Complexes (η
-C
Me
C
H
C
H
)Ir(L2)ClPF
(2C) and (η
-C
Me
C
H
C
H
)Ir(L3)ClPF
(3C) cause cell apoptosis and arrest the cell cycle at the G
phase and G
/M phase when HeLa cancer cells are treated with different IC
concentrations of the complexes, and increase the amount of reactive oxygen species (ROS) dramatically, which appears to contribute to the anticancer activity. This class of organometallic Ir complexes has unusual features worthy of further exploration in the design of novel anticancer drugs.
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