scholarly journals Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules

2007 ◽  
Vol 9 (20) ◽  
pp. 2507 ◽  
Author(s):  
Ekaterina I. Izgorodina ◽  
Ching Yeh Lin ◽  
Michelle L. Coote
Keyword(s):  
2021 ◽  
Vol 31 (3) ◽  
pp. 1-22
Author(s):  
Gidon Ernst ◽  
Sean Sedwards ◽  
Zhenya Zhang ◽  
Ichiro Hasuo

We present and analyse an algorithm that quickly finds falsifying inputs for hybrid systems. Our method is based on a probabilistically directed tree search, whose distribution adapts to consider an increasingly fine-grained discretization of the input space. In experiments with standard benchmarks, our algorithm shows comparable or better performance to existing techniques, yet it does not build an explicit model of a system. Instead, at each decision point within a single trial, it makes an uninformed probabilistic choice between simple strategies to extend the input signal by means of exploration or exploitation. Key to our approach is the way input signal space is decomposed into levels, such that coarse segments are more probable than fine segments. We perform experiments to demonstrate how and why our approach works, finding that a fully randomized exploration strategy performs as well as our original algorithm that exploits robustness. We propose this strategy as a new baseline for falsification and conclude that more discriminative benchmarks are required.


2021 ◽  
Vol 11 (7) ◽  
pp. 3103
Author(s):  
Kyuman Lee ◽  
Daegyun Choi ◽  
Donghoon Kim

Collision avoidance (CA) using the artificial potential field (APF) usually faces several known issues such as local minima and dynamically infeasible problems, so unmanned aerial vehicles’ (UAVs) paths planned based on the APF are safe only in a certain environment. This research proposes a CA approach that combines the APF and motion primitives (MPs) to tackle the known problems associated with the APF. Since MPs solve for a locally optimal trajectory with respect to allocated time, the trajectory obtained by the MPs is verified as dynamically feasible. When a collision checker based on the k-d tree search algorithm detects collision risk on extracted sample points from the planned trajectory, generating re-planned path candidates to avoid obstacles is performed. After rejecting unsafe route candidates, one applies the APF to select the best route among the remaining safe-path candidates. To validate the proposed approach, we simulated two meaningful scenario cases—the presence of static obstacles situation with local minima and dynamic environments with multiple UAVs present. The simulation results show that the proposed approach provides smooth, efficient, and dynamically feasible pathing compared to the APF.


1990 ◽  
Vol 64 (4) ◽  
pp. 600-614 ◽  
Author(s):  
Jonathan M. Adrain ◽  
Brian D. E. Chatterton

Odontopleura (Odontopleura) arctica, a new species of odontopleurine trilobite, is described from the Canadian Arctic. A method of cladistic analysis is detailed. Parsimony analysis should be performed treating all characters as unordered. The universe of directed trees implied by the resulting rootless network(s) can then be examined and a preferred tree selected by a criterion of congruency. Namely, the most parsimonious directed tree that accommodates the most congruent arrangement of character-states should be taken as the preferred cladogram. Since this is essentially a general congruency method operating within the constraints of parsimony, it is termed “constrained congruency.” The method is applied to the genus Odontopleura, resulting in the recognition of two major species groups, the nominate subgenus and Sinespinaspis n. subgen. Odontopleura (Ivanopleura) dufrenoyi Barrande is tentatively included in the genus, but considered too poorly known for cladistic analysis. Species assigned to Odontopleura (Odontopleura) include Odontopleura ovata Emmrich, Odontopleura brevigena Chatterton and Perry, Odontopleura (Odontopleura) arctica n. sp., and Diacanthaspis serotina Apollonov. Species assigned to Sinespinaspis n. subgen. include Taemasaspis llandoveryana Šnajdr, Odontopleura greenwoodi Chatterton and Perry, Odontopleura maccallai Chatterton and Perry, and Odontopleura nehedensis Chatterton and Perry. Odontopleura bombini Chatterton and Perry is tentatively placed in synonymy with Odontopleura nehedensis. The genus had a wide distribution throughout the Early and Middle Silurian, due to preferences for deep-water, distal shelf or shelf-slope transition zone habitats.


2021 ◽  
Vol 11 (3) ◽  
pp. 1291
Author(s):  
Bonwoo Gu ◽  
Yunsick Sung

Gomoku is a two-player board game that originated in ancient China. There are various cases of developing Gomoku using artificial intelligence, such as a genetic algorithm and a tree search algorithm. Alpha-Gomoku, Gomoku AI built with Alpha-Go’s algorithm, defines all possible situations in the Gomoku board using Monte-Carlo tree search (MCTS), and minimizes the probability of learning other correct answers in the duplicated Gomoku board situation. However, in the tree search algorithm, the accuracy drops, because the classification criteria are manually set. In this paper, we propose an improved reinforcement learning-based high-level decision approach using convolutional neural networks (CNN). The proposed algorithm expresses each state as One-Hot Encoding based vectors and determines the state of the Gomoku board by combining the similar state of One-Hot Encoding based vectors. Thus, in a case where a stone that is determined by CNN has already been placed or cannot be placed, we suggest a method for selecting an alternative. We verify the proposed method of Gomoku AI in GuPyEngine, a Python-based 3D simulation platform.


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