How to be a computational scientist with code assistants

This title was summarized by AI from the post below.
View profile for Sreekanth Pannala, Ph.D.

Strategic R&D Executive | Leveraging AI/ML, HPC & Deep Tech to Transform Energy & Chemical Industries | Passionate about Sustainable Innovation

It is a great time to be a computational scientist. I’ve 3 code assistants (OpenAI Codex, Gemini, Claude Code - at a subsidized $60/month or 12 coffees), VSCode, GitHub, OpenSource software, and a 90 TF laptop ($1200). All you need is ideas, broad knowledge at the intersection of fields, computational thinking, and experience to guide the code assistants when they hallucinate or get stuck in loops. What would have taken months or years to build will now take days or weeks to build, test, verify and validate, and document. All this will give enormous freedom to introduce new ideas and test them without getting locked into code structures that were not developed with enough flexibility as modeling and simulation is an iterative journey to have simulations match physical reality. The key is how to direct this volume of work to something meaningful to create value and at the end make our lives better. What do you think?

John Wind

Decarbonizing Processes in the Chemical Process Industries

1mo

If you make your own coffee, you can bring the cost down by 80%.

David Gasperino

Principal Research Scientist, Sustainability Science at Amazon

1mo

Exactly my thinking at this time. A lot of the benefit becomes apparent if you’ve had to do things the old way, and you understand the first principles.

Gabriele Saleh

Scientist. Expert in Computational Chemistry and Materials Science. Practicing Machine Learning and Data Analysis.

1mo

Hello, interesting post. I second that! What software do you use/recommend to (semi?)automatically document your code, particularly in python? Thank You

Madhusudan Pai

Global Technology Leader | Industrial Agentic AI Strategy | Auto, Manufacturing, Energy, Pharma | Robotics, IoT, HPC, Cybersecurity | Thought Leader & Keynote Speaker | CXO Advisor

1mo

True that! I still recall pouring over 1000's of lines of code to build new routines/functions, figure out best visualization techniques, identify an annoying bug, and so on. Oh, I wish today's tools were available then!

J. R.

Fluid Mechanics, ML, Geophysics, IT | PhD

1mo

Exactly the same feeling - those agentic AIs are *huge* force multipliers for established scientists / programmers / IT experts / researchers / senior technical experts etc. Basically like having a near-unlimited workforce of highly motivated and knowledge-rich juniors, without any of the drama, under you. This is a game changer! I really see how I can even more than before take a whole project on my own, that would have required a team in the past.

Sanjib Das Sharma, Ph.D

Science Specialist, Saudi Aramco, Ex-Reliance Industries, Ex-Dow Chemicals, Ex-ANSYS Research Interests: AI/ML Application in Chemical Engineering and CFD, Reactor and Process Modelling

1mo

What computational software are you using ?

Prashant Parihar, Ph.D

Chief Manager (R&D) @ Bharat Petroleum | PhD, Chemical Engineering | Innovator in Petroleum Refining | 6 Industry Awards, 4 Patents, 16 Papers | Driving Innovation, Efficiency & Sustainability

1mo

Very true, Sreekanth. AI tools have really changed how fast we can build and test new ideas. What used to take months now happens in days. But I fully agree the real task is to use this speed in the right direction, to create real value and not just more number of codes/models. In R&D, we still need human judgment to guide and check what AI builds, so that results stay close to real physical systems.

Abdul-Rahman Alzailaie, M.Sc.

PhD Candidate in Chemical Engineering at UW-Madison | Investigating the Fate & Impact of Inorganic Ashes on Plastic Pyrolysis.

1mo

“Force multiplier” for the right mind!

M. Faisal Riyad

Ph.D. Candidate | Ceramics | Metals | Polymers | Additive Manufacturing | Advanced Manufacturing |

1mo

It is the greatest time to be an experimental material scientist. In the age of AI anyone with AI anyone will claim that s/he found the next marvel material, but the scientist who will actually be able to make the material will be the Rockstar Scientist

Dr. Mathew John

Research &Technology Development

1mo

Thanks, Shreekant, for sharing these insightful thoughts. I completely agree—computational science is indeed evolving. The constraint is no longer how fast we can write code, but how clearly we can think and guide AI tools. What previously took months now can be achieved in days. The true differentiator now is the scientist’s ability to merge deep domain knowledge with critical thinking to ensure the results are meaningful and grounded in reality. The next big challenge is not just generating more code, but creating greater value—turning this flood of computational output into impactful solutions that truly matter. Personally, I think some of us, like me, might miss the fun of coding from scratch, but embracing these tools opens exciting new possibilities for innovation and focus on higher-level problem solving.

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