Recent Projects
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Some useful python and bash scripts for computational chemistry
Chemistry has evloved from “beaker and test tube” age for a long time. Paul Dirac once said
The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation.
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Image Recognition of Handwritten Digits
Convolutional neural network, invented by Yann LeCun et al. and later improved by many others, has been effective on image recognition tasks.
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Credit Card Spend Anomaly Detection
The dataset for credict card spend anomaly is highly skewed (i.e., We have very few positive/fradulent examples in the dataset).
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Some Java utilities for chemical ionization mass spectrometry
GUI interface comes handy for simple calculator operations. Here I wrote two Java uitilities in Swing to perform ion cluster composition calculation and mass concentration calculation
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Thermal desorption gas chromatography controller
Every piece of scientific instrument needs a software with control and data logging ability. For thermal desorption aerosol gas chromatography the same thing applies. I’ve deloped a desktop software together with my colleauge to provide a GUI interface for the user to control electronics (such as heaters, humidity sensors, cooling fans, valves, etc) and build timed sequences to do that. All the data generated from the sensors are logged and could be read in data processing software for post processing.