Re: [cclib-devel] [Openchemistry-developers] Gsoc 2018.

[Karol L. <kar...@gm...>]

Hi Pratik,

I think these are very different projects, even though both are from cclib.
For the advanced analysis project, the main goal is to implement existing
methods, so pre-work might consist of exploring those various methods (ELF,
AIM, DDEC, etc.) and mapping out what you think is doable during the
summer. Some demo code for one method would go a long way there, I think.

For the ML project, there will be a lot more exploration, since there's no
"method" to implement yet and it's unclear what approach would work best. I
expect much of the work, even during the summer, would be experimenting
with various ML setups and understanding what actually makes sense for
parsing. I think what we'd be looking for most in the application is how to
evaluate an ML-based parser, as well as good overall strategy/plan since
there's some danger here of not getting very far in uncharted territory.

HTH,
Karol


On Tue, Feb 20, 2018 at 4:50 AM, Pratik Ranjan <
pra...@gm...> wrote:

> Sir,
> I am interested in working on project ideas of CCLIB, which are Advanced
> Analysis of Quantum Chemistry Data and Machine learning applied to parsing
> computational chemistry output. As these project is related to the field of
> my study.Can you help me out how to start working on these ideas?
>
> Regards
> Pratik Ranjan.
>
> On 20-Feb-2018 11:20 AM, "Karol Langner" <kar...@gm...> wrote:
>
>> Hi Pratik,
>>
>> Please be more specific about which project you're interested in.
>>
>> - Karol
>>
>> On Mon, Feb 19, 2018 at 11:27 AM, Pratik Ranjan <
>> pra...@gm...> wrote:
>>
>>> Hello everyone,
>>> This is Pratik Ranjan, a third year student of IIT Guwahati. I am
>>> pursuing B.Tech degree in Chemical Science and Technology which is based on
>>> technical chemistry. During my semesters I have gone through the key
>>> courses which involved Mathematics, Computer science and Chemistry.
>>> Mathematics involved courses like advance calculus and vector algebra. I
>>> did courses on Algorithm and Data structure in C.
>>> In chemistry I have gone through the courses like Quantum chemistry,
>>> Chemical kinetics, Spectrometry, Computational chemistry and Computational
>>> physics.
>>> In computational chemistry I did various programming assignments in
>>> FORTRAN(95). The assignments were based on finding solutions of Schrodinger
>>> equations, Hamiltonian operator, different energy level of the molecules,
>>> did Molecular modeling – Determination of properties of molecules,
>>> charge distribution, viewing the orbitals and vibrational spectra and
>>> also did Fourier analysis. All these calculations involved complex matrix
>>> calculations, like finding eigenvectors and eigenvalues of a matrix,
>>> inversion of matrix etc.I used LAPACK for finding eigenvectors and
>>> eigenvalues This course also involved calculation of kinetics of Ozone. In
>>> computational Physics I did assignments in C++ which were based on
>>> numerical analysis. In this course I learned numerical methods to solve
>>> Differential equations, solving linear equations, Diagonalizing a N*N
>>> dimensional matrix and finding eigenvalues and eigenvectors by using
>>> similarity transformation. With the motivation from the above courses once
>>> I tried to make an android app which can solve some Matrix calculations but
>>> unfortunately I didn't succeeded due to lack of mentorship , but from there
>>> I got some information about Machine learning that is if we involve machine
>>> learnig in the app then it can read the question from image and give
>>> solution to the problem, It may be impractical. But due to motivation from
>>> the idea, now in present semester I am also doing Machine Learning course.
>>> since, this project is related to my field of interest and my majoring
>>> so I want to work in this project which will give me real experience of my
>>> knowledge, but I am beginner to the open source and Openchemistry project
>>> so if I get some  help from the mentors,seniors and friends then it will be
>>> very helpful for me.
>>> Thank you.
>>>
>>>
>>>
>>>
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>>>
>>