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Latest posts

  • Train, test and split dataset from MD

    Here I will show how to preprocess the time-series data from MD simulation using Sklearn’s train_test_split module

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  • Read COLVAR file using pandas and formatting

    Sometimes it is convenient to read the COLVAR file (Plumed output) using pandas as it can act as a first step for machine learning based data analysis e.g. time-series forecasting, clustering, dimensionality reduction etc. You need to remove the #! FIELDS part from the header. The modified header looks like time meanfree_sin_chi1_75 meanfree_sin_chi1_76 meanfree_sin_chi1_77 meanfree_sin_chi1_78 […]

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  • tICA Metadynamics

    Time-lagged independent component analysis is a dimensionality reduction technique which transforms a high dimensional dataset to lower dimensional co-ordinates. It’s philosophy is kind of similar to PCA (principal component analysis).  For more details check here. It is a very recently developed technique which has a lot of promise. tICA can separate slow degrees of freedom […]

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Learn to Explore

Great scientists, artists, entrepreneurs, sports persons are explorers. Following a path defined by the society and incentive structures kills the explorer mindset. Modern science need true explorers.

Make connections

Technologies are build by people. Bringing together a diverse set of people is necessary for substainable technological advancements. Make sure to build connections with people. It matters.

Biology is fascinating. Understanding biological functions at molecular level has significant implications in human disease. I help understanding molecular basis of biological events using physics-based simulations.