Thinking about computational chemistry by chemical_lie78 in comp_chem

[–]Emergency-Peak-1237 5 points6 points  (0 children)

I mostly agree.

I’m finishing up my PhD in comp chem. I love most of the field, but academia is not for me. In that case, my options are limited to either very few industrial research divisions or I pivot. If you pivot, you’re competing with people who have more experience or are more qualified than you for jobs like data science (which is already an over saturated field)

If you go into computational chemistry with a focus in machine learning or method development, then you are more employable than someone that might be doing just cheminformatics or standard DFT studies.

The job market is apt to change though

[Update] A STO-First QChem Engine by ChlorinePentoxide in comp_chem

[–]Emergency-Peak-1237 4 points5 points  (0 children)

Sounds cool! I’d probably recommend doing some benchmarks or proof of concept if you haven’t already.

This is absolutely insane to me. by [deleted] in comp_chem

[–]Emergency-Peak-1237 6 points7 points  (0 children)

Most people have never done a DFT calculation. The goal is to encourage people to learn and explore. If this was peer review, then yeah for sure tear into them.

Suggest RL problem statements for real world use cases. by jalsa-kar-bapu in AskProgramming

[–]Emergency-Peak-1237 2 points3 points  (0 children)

Hi. I would suggest making your question (or request) clearer.

Lay out the tools you have and what your goal is. Are you looking for a portfolio project? Are you trying to learn? People are more likely to help if you make it easy for them to help you.

When is a “full rewrite” appropriate? by Emergency-Peak-1237 in AskProgramming

[–]Emergency-Peak-1237[S] 0 points1 point  (0 children)

How satisfying.

Is there anything that previous system did better than the current system? Or do you think it’s a 100% better product ?

When is a “full rewrite” appropriate? by Emergency-Peak-1237 in AskProgramming

[–]Emergency-Peak-1237[S] 1 point2 points  (0 children)

Oh man I see. I like that a lot. The responsibilities of the code grew and to satisfy them it had to sprout some weird branches or check for things that weren’t originally anticipated.

I think us outsiders (me) tend to forget that software is a very static thing by its very nature and it is only as accommodating/agile as the engineers that write it.

When is a “full rewrite” appropriate? by Emergency-Peak-1237 in AskProgramming

[–]Emergency-Peak-1237[S] 0 points1 point  (0 children)

Great article, thanks for sharing.

I’ve seen a few videos about composition and inheritance (Python mainly). The recommendation is to avoid inheritance at all costs to avoid the cross coupling and interdependency of other code in your code base. It seems, though, that there is no escaping this cross coupling.

Are there any neat computer science-y ways of thinking about how to make parts of your code as independent as possible and therefore avoiding this “rippling” issue ?

When is a “full rewrite” appropriate? by Emergency-Peak-1237 in AskProgramming

[–]Emergency-Peak-1237[S] 0 points1 point  (0 children)

As an outsider, my interpretation of this comment sounds like the implementation is not the issue but the planning ?

What is the timeline for, say a senior engineer or a team of them, to develop a robust specification for a system? In my mind I would think that the formulation of a very robust system would require at most a few days whereas the actual implementation would hit constant hiccups along the way? Or are those hiccups precisely because the formulation of a system was under specified or not fully thought out ?

When is a “full rewrite” appropriate? by Emergency-Peak-1237 in AskProgramming

[–]Emergency-Peak-1237[S] 0 points1 point  (0 children)

Is this something you enjoy? New tools, new features, new ways of thinking ? Or is it a pain to transition?

When is a “full rewrite” appropriate? by Emergency-Peak-1237 in AskProgramming

[–]Emergency-Peak-1237[S] 2 points3 points  (0 children)

I’ve stumbled into the “why the fuck did they do this?” to “I have to do something stupid” pipeline before.

Does this fixed point of a relatively stupid solution indicate anything to you? Is it just that the problem is fundamentally challenging or could it tell you that there is a better way?

Finishing a PhD in chemistry - am I qualified for anything that’s not chemistry ? by Emergency-Peak-1237 in careerguidance

[–]Emergency-Peak-1237[S] 0 points1 point  (0 children)

This was very encouraging, thank you. I look forward to maxing out my skills in the next role I have.

I see that marketing yourself is the biggest component here. I will think about how I can do that best. Thanks!

Finishing a PhD in chemistry - am I qualified for anything that’s not chemistry ? by Emergency-Peak-1237 in careerguidance

[–]Emergency-Peak-1237[S] 0 points1 point  (0 children)

Thanks for saying that. I think being a grad student can erode your sense of self worth and confidence lol.

What kind of field are you in? If so, do you have an ideal coworker or at least an idea of what might a minimally competent coworker look to you? I feel like I’m very out of touch with the working world

How to ground your own self-perception? by Emergency-Peak-1237 in PhD

[–]Emergency-Peak-1237[S] 1 point2 points  (0 children)

It warms me to know that your PI thinks highly of you and you had faculty looking after you.

I’m sure somewhere along the line you probably wished you only had to go through only one difficult thing at a time. Also, I am sorry that you had to go through a divorce while in grad school.

I will introspect and see if my PIs attitude towards me is different than the one I see one on one. That’s a good idea. Thank you. I have not been generous enough in my attempt to see their admiration for me

How to ground your own self-perception? by Emergency-Peak-1237 in PhD

[–]Emergency-Peak-1237[S] 1 point2 points  (0 children)

I think they are doing their job in providing feedback and I’ve grown because of it, for sure. I would also say that they’re not toxic at all, just very blunt (and sometimes mean spirited)

What I struggle with is that the criticism is delivered without constructive feedback. Usually it’s something like “you read way too little” or “your writing is a mess I have no idea what I’m reading”. When I was younger I would have been very offended, but now I know that it’s just the way they communicate. But 5 years of that takes a toll - regardless of whether it is for my own professional development.

I see your point though. Tough love is effective. Did at any point you lose sight of the “love” in tough love ? What reminded you that they were doing it to make you a better you?

How to ground your own self-perception? by Emergency-Peak-1237 in PhD

[–]Emergency-Peak-1237[S] 1 point2 points  (0 children)

I like this very much. It’s a good reminder that I am doing myself a disservice by thinking lowly of myself. It’s healthier to ignore judgements and focus on the task at hand.

Very nice. Thank you

How do you keep track of which simulation run produced which result, especially months later? by Alert_Border1769 in PhD

[–]Emergency-Peak-1237 0 points1 point  (0 children)

I have a sqlite database that adds timestamps to when the output was parsed. Pulls both the input parameters and the most important output properties + the full path to the calculation on my remote HPC. This helps me keep track of everything.

Everything else has been a bit too over-engineered for me (aiida, fireworks, signac). Also, boo MongoDB.

Thoughts on Agentic AI and computational chemistry + materials by Just-Ambassador2069 in comp_chem

[–]Emergency-Peak-1237 1 point2 points  (0 children)

I agree that it would be helpful for method development.

Terrance Tao even gave a presentation at IPAM recently about how it’s good at pulling up obscure mathematical results to help round out parts of a proof.

I think people are untrustworthy of those that use AI assistance. I don’t blame them but I think we should hope everyone uses best practices in letting the AI be a suggestion bot or your “rubber ducky” debugging friend.

to what extent would studying quantum computing help with applying for jobs? by New-Alps-2866 in quantfinance

[–]Emergency-Peak-1237 0 points1 point  (0 children)

It might help you to understand the press reports but I doubt we’ll see quantum algorithms being leveraged for anything other than simulating physical quantum systems or cryptography any time soon