Accurate direct illumination using iterative adaptive sampling

2006 ◽  
Vol 12 (3) ◽  
pp. 353-364 ◽  
Author(s):  
M. Donikian ◽  
B. Walter ◽  
Kavita Bala ◽  
S. Fernandez ◽  
D.P. Greenberg
Keyword(s):  
Adaptive Sampling ◽  
Direct Illumination

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

2020 ◽  
Author(s):  
Jingbai Li ◽  
Patrick Reiser ◽  
André Eberhard ◽  
Pascal Friederich ◽  
Steven Lopez
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Excited State ◽  
Adaptive Sampling ◽  
Computational Cost ◽  
Ground Truth ◽  
Absolute Error ◽  
Photochemical Reactions ◽  
Computational Techniques ◽  
Full Potential

<p>Photochemical reactions are being increasingly used to construct complex molecular architectures with mild and straightforward reaction conditions. Computational techniques are increasingly important to understand the reactivities and chemoselectivities of photochemical isomerization reactions because they offer molecular bonding information along the excited-state(s) of photodynamics. These photodynamics simulations are resource-intensive and are typically limited to 1–10 picoseconds and 1,000 trajectories due to high computational cost. Most organic photochemical reactions have excited-state lifetimes exceeding 1 picosecond, which places them outside possible computational studies. Westermeyr <i>et al.</i> demonstrated that a machine learning approach could significantly lengthen photodynamics simulation times for a model system, methylenimmonium cation (CH<sub>2</sub>NH<sub>2</sub><sup>+</sup>).</p><p>We have developed a Python-based code, Python Rapid Artificial Intelligence <i>Ab Initio</i> Molecular Dynamics (PyRAI<sup>2</sup>MD), to accomplish the unprecedented 10 ns <i>cis-trans</i> photodynamics of <i>trans</i>-hexafluoro-2-butene (CF<sub>3</sub>–CH=CH–CF<sub>3</sub>) in 3.5 days. The same simulation would take approximately 58 years with ground-truth multiconfigurational dynamics. We proposed an innovative scheme combining Wigner sampling, geometrical interpolations, and short-time quantum chemical trajectories to effectively sample the initial data, facilitating the adaptive sampling to generate an informative and data-efficient training set with 6,232 data points. Our neural networks achieved chemical accuracy (mean absolute error of 0.032 eV). Our 4,814 trajectories reproduced the S<sub>1</sub> half-life (60.5 fs), the photochemical product ratio (<i>trans</i>: <i>cis</i> = 2.3: 1), and autonomously discovered a pathway towards a carbene. The neural networks have also shown the capability of generalizing the full potential energy surface with chemically incomplete data (<i>trans</i> → <i>cis</i> but not <i>cis</i> → <i>trans</i> pathways) that may offer future automated photochemical reaction discoveries.</p>

Uncertainty Decoding with Adaptive Sampling for Noise Robust DNN-Based Acoustic Modeling

2017 ◽  
Author(s):  
Dung T. Tran ◽  
Marc Delcroix ◽  
Atsunori Ogawa ◽  
Tomohiro Nakatani
Keyword(s):  
Adaptive Sampling ◽  
Acoustic Modeling ◽  
Noise Robust

Sampling Theory

2019 ◽  
Author(s):  
David Hankin ◽  
Michael S. Mohr ◽  
Kenneth B. Newman
Keyword(s):  
Natural Resource ◽  
Adaptive Sampling ◽  
Sampling Theory ◽  
Special Importance ◽  
Unequal Probability ◽  
Multi Stage ◽  
R Programming ◽  
Multi Phase ◽  
Systematic Cluster ◽  
Parameter Values

We present a rigorous but understandable introduction to the field of sampling theory for ecologists and natural resource scientists. Sampling theory concerns itself with development of procedures for random selection of a subset of units, a sample, from a larger finite population, and with how to best use sample data to make scientifically and statistically sound inferences about the population as a whole. The inferences fall into two broad categories: (a) estimation of simple descriptive population parameters, such as means, totals, or proportions, for variables of interest, and (b) estimation of uncertainty associated with estimated parameter values. Although the targets of estimation are few and simple, estimates of means, totals, or proportions see important and often controversial uses in management of natural resources and in fundamental ecological research, but few ecologists or natural resource scientists have formal training in sampling theory. We emphasize the classical design-based approach to sampling in which variable values associated with units are regarded as fixed and uncertainty of estimation arises via various randomization strategies that may be used to select samples. In addition to covering standard topics such as simple random, systematic, cluster, unequal probability (stressing the generality of Horvitz–Thompson estimation), multi-stage, and multi-phase sampling, we also consider adaptive sampling, spatially balanced sampling, and sampling through time, three areas of special importance for ecologists and natural resource scientists. The text is directed to undergraduate seniors, graduate students, and practicing professionals. Problems emphasize application of the theory and R programming in ecological and natural resource settings.

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