GSoC 2024: Interactive web interface for `Selector`

FanwangM commented 5 months ago

Description

Add a web interface for Selector with Streamlit and host it at https://huggingface.co/spaces.

:books: Package Description and Impact

Selecting a representative subset out of an extensive dataset represents a vital problem for many disciplines. For example, at the final stage of virtual screening, we may have 10k candidate compounds, but it may be impractical to purchase all of them for experimental testing. Therefore, we want to select a molecule subset that covers maximized chemical space. Our package Selector provides a tool for people for all the subset selection tasks.

:construction_worker: What will you do?

This GSoC project is mainly about building a user interface to use the Selector package. The plan is to use Streamlit to build and host a web-based service on Hugging Face.

What you will learn:

Version control;
How to build a web interface with Streamlit
How to deploy models in Hugging Face
Basic Usage of Docker

:checkered_flag: Expected Outcomes

A web interface for medical chemists to perform subset selection
A docker image shared to the public for free use
A visualization module to interactively navigate chemical space


Required skills	Python
Preferred skills	Python, Docker, Streamlit, be comfortable with math, computer science and chemistry
Project size	175 hours, Medium
Difficulty	Medium 😉

:raising_hand: Mentors


Fanwang Meng	fwmeng88_a_t_gmail_do_t_com	@FanwangM
Paul W. Ayers	ayers_a_t_mcmaster_do_t_ca	@PaulWAyers

Dhrumil07 commented 4 months ago

Hi @FanwangM and @PaulWAyers,

I am Dhrumil Raigagla, a final year undergrad pursuing B.Tech in Information Technology at VJTI, Mumbai. I am an open source enthusiast and want to contribute to QC-Devs in GSoC 2024.

Prior to this, I have done some internships and have worked on creating python modules as well as developing web-apis and web backend. I am proficient in python and have a deep passion for maths and mathematical theories. This skill and interest of mine aligns very well with the project.

Can you guide me to get started and familiarized with the codebase of Selector, by assigning some beginner-friendly tasks? Also, I wish to connect with you mentors and other members of the community, so, it would be beneficial if you can provide Slack, Element, Discord or any other communication channel link.

Thank you!

JackyZzZz commented 4 months ago

Hi @FanwangM, @PaulWAyers, and other contributors!

I'm Jacky Xia, a third-year Computer Science student at the University of California, Irvine.

I'm eager to learn more and contribute to the project as well! Could you please provide guidance on getting started with the project and suggest any initial tasks to help me integrate into the development process?

Looking forward to contributing and learning with the team.

Best, Jacky Xia

AdarshRawat1 commented 4 months ago

Greetings Fanwang Meng and Paul W. Ayers , I am Adarsh Rawat, currently pursuing Master’s degree in Computer Applications (MCA). I have experience in frontend development and deployment of machine learning models.

@JackyZzZz @Dhrumil07 Looking forward to a great collaborative experience together on this project .

FanwangM commented 4 months ago

Thank you for your interest in our project. @Dhrumil07 @AdarshRawat1 @JackyZzZz

Can you please send both of us an email and your CV so we can review all the possibilities and move forward? You can include any information that you think is helpful. Thank you.

sid1552 commented 4 months ago

Hi @FanwangM @PaulWAyers,

I am Siddharth Singh, a computer science undergraduate from India. I am very eager to contribute to the project as it aligns with my skills in front-end development. I have been fortunate enough to gain experience by working with three startups in the past.

I have already sent my resume to qcdevs@gmail.com so that we can discuss further. I am looking forward to collaborating on this project.

anchalm03 commented 4 months ago

Hello @FanwangM @PaulWAyers !

I am Anchal Malani from India. I am a fourth year student pursuing MSc.Chemistry and Bachelors in Engineering (EEE) in BITS Goa. Having completed the GSoC 2023 with CalcUS-Open Chemistry, I have experience working at the intersection of software development and chemistry. I find this project aligning with my interest, experience and skill-set. I am looking forward to contribute to Selector (QC-Devs).

I am well-versed with Web Development, Version Control Systems (Git/GitHub), and Docker. My technical expertise includes Python (Django), JavaScript, jQuery, HTML, CSS, and TypeScript.

I would like to know what is the best way I can contribute to this repository (fix a bug /add an enhancement /add some documentation /other)? Also, I would like to get the link to community discussion forum to connect with other members and work collaboratively.

Thank You!

PaulWAyers commented 4 months ago

@anchalm03 thanks for writing to us. We tend to engage in discussions with folks through the repository discussions.

I'll let @FanwangM suggest a good enhancement for the repository. He is more engaged on a day-to-day basis in Selector than I am.

Shashankss1205 commented 4 months ago

Warm Greetings,

I am Shashank Shekhar Singh, a second-year student at the esteemed Indian Institute of Technology (IIT) BHU, India. Embarking on a journey of exploration and innovation, I have immersed myself in diverse projects encompassing the realms of Web Development, Machine Learning, Deep Learning, and Computer Vision. Through these endeavors, I have cultivated a profound understanding of these cutting-edge fields, enabling me to navigate their complexities with confidence and creativity.

My proficiency extends beyond conventional boundaries, encompassing languages such as C++, Python, and TensorFlow, while also embracing emerging technologies like Hugging Face and GPT-3.5. This versatile skill set empowers me to handle the task in the project and My previous experience in deploying Hugging face models using Streamlit might speed up the entire process.

I am eager to contribute my expertise to the GSOC'24 project. Your guidance on navigating the path to impactful contribution would be invaluable as I seek to channel my enthusiasm and skills into this endeavor.

Thank you for considering my interest in this remarkable project. I look forward to the opportunity to make a meaningful difference.

Warm regards, Shashank Shekhar Singh

FanwangM commented 4 months ago

Thank you very much for your interest in our project. For the communication platform, we will use https://github.com/theochem/Selector/discussions as the workspace to discuss all the technical related topics. In terms of other communications, we will decide it later. But for now, email is the preferred way.

Shashankss1205 commented 4 months ago

Thank you for your prompt response ! I will do my best to get in to the orgs basics during these days.

On Wed, 28 Feb 2024 at 21:25, Fanwang Meng @.***> wrote:

Thank you very much for your interest in our project. For the communication platform, we will use https://github.com/theochem/Selector/discussions as the workspace to discuss all the technical related topics.

— Reply to this email directly, view it on GitHub https://github.com/theochem/Selector/issues/191#issuecomment-1969288457, or unsubscribe https://github.com/notifications/unsubscribe-auth/A5NRSZT6OJP7WFNU4SWK2BTYV5HO7AVCNFSM6AAAAABCXTSSL6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTSNRZGI4DQNBVG4 . You are receiving this because you commented.Message ID: @.***>

Harisathwik commented 4 months ago

Hi @FanwangM @PaulWAyers

I am Harisathwik working as Project Engineer, also pursuing Masters in AI & ML from BITS Pilani through WILP Programme. I am excited to express my interest in this project, as these are my go-to skills at work and for personal projects.

I am new to open source, so your support and guidance is much appreciated. Looking forward to be a part of this journey. Thank you.

SanjanaMahesh3 commented 4 months ago

Hi @FanwangM @PaulWAyers My name is Sanjana Mahesh, and I am a senior studying Computer Science Engineering with a specialization in Data Science at PES University, India. I am eager to contribute to this project as the project goals align perfectly with my skills. Could you please provide guidance on how I can get started with familiarizing myself with the project and its objectives? Any recommended resources or materials would be greatly appreciated. Best, Sanjana Mahesh

FanwangM commented 4 months ago

Hi @FanwangM @PaulWAyers My name is Sanjana Mahesh, and I am a senior studying Computer Science Engineering with a specialization in Data Science at PES University, India. I am eager to contribute to this project as the project goals align perfectly with my skills. Could you please provide guidance on how I can get started with familiarizing myself with the project and its objectives? Any recommended resources or materials would be greatly appreciated. Best, Sanjana Mahesh

Can you please send your CV to the emails listed here? I will be sending out next steps soon. Thanks. @SanjanaMahesh3

FanwangM commented 4 months ago

Hi @FanwangM @PaulWAyers

I am Harisathwik working as Project Engineer, also pursuing Masters in AI & ML from BITS Pilani through WILP Programme. I am excited to express my interest in this project, as these are my go-to skills at work and for personal projects.

I am new to open source, so your support and guidance is much appreciated. Looking forward to be a part of this journey. Thank you.

Can you send us your CV and any extra information that can be helpful? Thank you. @Harisathwik

SanjanaMahesh3 commented 4 months ago

Hi @FanwangM @PaulWAyers My name is Sanjana Mahesh, and I am a senior studying Computer Science Engineering with a specialization in Data Science at PES University, India. I am eager to contribute to this project as the project goals align perfectly with my skills. Could you please provide guidance on how I can get started with familiarizing myself with the project and its objectives? Any recommended resources or materials would be greatly appreciated. Best, Sanjana Mahesh

Can you please send your CV to the emails listed here? I will be sending out next steps soon. Thanks. @SanjanaMahesh3

Thanks for your reply. I have sent my CV via email.

shawakash commented 4 months ago

Hi @FanwangM @PaulWAyers ! I am interested in contributing to this project Have mailed you my cv.

Regards, Akash

FanwangM commented 4 months ago

Hi @Shashankss1205. For some unknown reason, I didn't get your email and CV. Can you send it again? Thanks.

FanwangM commented 4 months ago

Hi @FanwangM @PaulWAyers

I am Harisathwik working as Project Engineer, also pursuing Masters in AI & ML from BITS Pilani through WILP Programme. I am excited to express my interest in this project, as these are my go-to skills at work and for personal projects.

I am new to open source, so your support and guidance is much appreciated. Looking forward to be a part of this journey. Thank you.

Can you send out an email with your CV to us? Thank you. @Harisathwik

FanwangM commented 4 months ago

Hi @FanwangM @PaulWAyers,

I am Siddharth Singh, a computer science undergraduate from India. I am very eager to contribute to the project as it aligns with my skills in front-end development. I have been fortunate enough to gain experience by working with three startups in the past.

I have already sent my resume to qcdevs@gmail.com so that we can discuss further. I am looking forward to collaborating on this project.

Can you send me an email regarding your CV and other information. Thank you. @sid1552

FanwangM commented 4 months ago

Greetings Fanwang Meng and Paul W. Ayers , I am Adarsh Rawat, currently pursuing Master’s degree in Computer Applications (MCA). I have experience in frontend development and deployment of machine learning models.

@JackyZzZz @Dhrumil07 Looking forward to a great collaborative experience together on this project .

Can you send me an email along with your CV? Thank you. @AdarshRawat1

sid1552 commented 4 months ago

Hi @FanwangM @PaulWAyers, I am Siddharth Singh, a computer science undergraduate from India. I am very eager to contribute to the project as it aligns with my skills in front-end development. I have been fortunate enough to gain experience by working with three startups in the past. I have already sent my resume to qcdevs@gmail.com so that we can discuss further. I am looking forward to collaborating on this project.

Can you send me an email regarding your CV and other information. Thank you. @sid1552

Hi @PaulWAyers @FanwangM , I have sent my cv to qcdevs@qcdevs.org . Also, I have messaged you @FanwangM on Twitter regarding the same. Thanks for responding

Shashankss1205 commented 4 months ago

Hi @Shashankss1205. For some unknown reason, I didn't get your email and CV. Can you send it again? Thanks.

Hi @FanwangM , I have sent my CV to qcdevs@qcdevs.org, please confirm if you have got the same. Sorry for the delay. Thank You Shashank Shekhar Singh

Harisathwik commented 4 months ago

Hi @FanwangM @PaulWAyers

I am Harisathwik working as Project Engineer, also pursuing Masters in AI & ML from BITS Pilani through WILP Programme. I am excited to express my interest in this project, as these are my go-to skills at work and for personal projects.

I am new to open source, so your support and guidance is much appreciated. Looking forward to be a part of this journey. Thank you.

Can you send out an email with your CV to us? Thank you. @Harisathwik

Hi @FanwangM , I have sent my profile to your email. Sorry for the delay

kunikachandra commented 3 months ago

Hi @FanwangM , I have sent my CV to you and @PaulWAyers via email.

theochem / Selector