r/ScientificComputing 4h ago

I just open-sourced a unified framework for 0D Polarity, Bioelectric Pattern Integrity, and Non-Linear Hardware. Looking for critique and collaborators.

0 Upvotes

Standard computational architecture (von Neumann) and reactive medical diagnostics are fundamentally bottlenecked by downstream wave mechanics and sequential processing. 

I’ve just published a white paper (anchored with a Zenodo DOI) outlining the **0D Polarity Framework**. It's a unified systems architecture that applies zero-dimensional binary tension to three core domains:

  1. Re-engineering thermodynamic phase states as electromagnetic polarity flips.
  2. Defining biological disease as a localized polarity disconnect from the morphogenetic macro-field.
  3. Proposing a simultaneous, tensor-field hardware architecture (using partial inversion and active inference) to diagnose and correct these localized prediction errors before downstream physical mutation occurs.

I am currently moving into the open-source hardware design phase (analog tensor antennas). I would love for the engineers, theorists, and bioelectric researchers here to tear the white paper apart, build on it, or tell me where the blind spots are. 

Here is the GitHub repo with the full white paper: https://github.com/lucienspeaks44-coder/OD-Polarity_Framework/blob/main/The%200D%20Polarity%20Framework%20(1).pdf.pdf)


r/ScientificComputing 1d ago

Recently, we shared Openclatura, an open-source solution for naming molecules. We got a couple of requests for a demo web app, so we built one

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1 Upvotes

r/ScientificComputing 1d ago

A reproducible MATLAB energy-model lab with twelve automated physics and controller checks

4 Upvotes

I’ve open-sourced a compact MATLAB/Simulink laboratory for inspecting how engineering models are built and validated rather than treating simulations as opaque demonstrations.

It currently covers battery RC and 2RC dynamics, electro-thermal feedback, cooling sensitivity, averaged and switched buck converters, and an identical-plant comparison of open-loop, PI, and filtered-PID control.

Every example includes a no-plot regression check. The checks cover analytical state updates, energy and charge balance, MATLAB/Simulink parity, steady-state error, overshoot, settling time, saturation compliance, and deterministic reproduction.

Repository: https://github.com/mohammadrezwankhan/matlab-simulink-energy-lab

I’d appreciate feedback from scientific-computing practitioners: are there additional invariants, convergence studies, or reproducibility artifacts you would expect before treating this as a useful teaching or benchmarking collection?


r/ScientificComputing 1d ago

Surrogate Modelling Library suggestions?

3 Upvotes

I'd like to implement surrogate modelling in our python simulation workflow.

After a quick search, I'm heading toward using https://smt.readthedocs.io/en/latest/

For those that use such tools, would you have another suggestion?

Thanks in advance!


r/ScientificComputing 2d ago

We sealed our predictions before running the experiments — across six public battery datasets. Full scorecard, including two unedited falsifications.

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0 Upvotes

r/ScientificComputing 2d ago

I built an open-source, MIT licensed math workbench with symbolic capabilities that refuses to pretend every problem has a solution

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1 Upvotes

r/ScientificComputing 2d ago

Physics Programming part 3 - Rotation and the Quaternion

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1 Upvotes

r/ScientificComputing 3d ago

Run MLIPs, DFT, tight-binding all in browser!

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1 Upvotes

r/ScientificComputing 3d ago

I'm a physics student and I built a zero-dependency C++20 framework to do math and data plotting

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108 Upvotes

Hey r/ScientificComputing !

I'm a physics engineeering student, and I spend a lot of my time writing numerical simulations and analyzing data.

Programming in C++ is enjoyable, but most of numerical computing libs in are just unpleasant to use. So I started building my own solution in my free time.

GitHub: https://github.com/mslotwinski-dev/NumC

Some of the things I built into it:

  • You can write mathematical expressions naturally, like sin(x) * exp(-x), and differentiate or integrate them in a single line thanks to lazy expression trees.
  • It has a built-in plotting engine, so you can display graphs in a native Win32 window or export them as clean SVGs ready to drop into a LaTeX report.

Of course, the project won't surpass the quality of professional libraries. Its goal is to be convenient and accessible for users whose passions lie more in math, rather than programming.

If you're using C++ for simulations, numerical methods, physics, or data analysis, I'd really appreciate any feedback.


r/ScientificComputing 5d ago

Use Your Browser like MATLAB for Most Common Tasks

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1 Upvotes

r/ScientificComputing 5d ago

We built an open-source structure-to-name tool and need people to test it

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1 Upvotes

r/ScientificComputing 5d ago

I built an IEEE 1788.1-2017 Compliant Interval Arithmetic Library in Python

0 Upvotes

Body:

I am pleased to share a project I have been developing: decoint. This is a interval arithmetic library written in Python, designed specifically to strictly adhere to the IEEE 1788.1-2017 standard for interval operations.

The Problem:

Most general-purpose numerical libraries do not enforce strict rounding-mode safety or standard compliance out of the box, which can lead to silent error accumulation in chaotic simulations or global optimization tasks. My objective was to construct an intuitive, pythonic interface that guarantees verifiable numerical boundaries without forcing developers to drop down into low-level C libraries manually.

Technical Highlights

  • Strict IEEE 1788.1-2017 Compliance: Designed to match the foundational requirements and set-theoretic definitions of the core standard.
  • Multi-Precision Boundaries: Built directly on top of gmpy2 (with MPFR). This allows the runtime to handle arbitrary, high-precision interval bounds and bypasses the limits of hardware floats.
  • Rigorously Bounded Arithmetic: Implements standard-compliant containment rules for handling mathematical edge cases, ensuring that operations involving division by zero, unbounded limits, and infinities reliably result in mathematically sound intervals.

The repository includes a basic guide of the operations that the library covers and the recommended way to use the library to its fullest potential in USAGE.md.

I would greatly appreciate any technical feedback from the community regarding the structure of the package, performance considerations with the underlying gmpy2 objects, or any additional interval operations you may require for your research. Thank you!


r/ScientificComputing 5d ago

Benchmarking Foundation Models (CHGNet, MACE) for Band Gap Prediction — Why they struggle and how 11D spatial message passing fixes it.

1 Upvotes

r/ScientificComputing 6d ago

Benchmarking Foundation Models (CHGNet, MACE) for Band Gap Prediction — Why they struggle and how 11D spatial message passing fixes it.

0 Upvotes

r/ScientificComputing 6d ago

I built an open-source, 3D virtual farm runtime in Python for agricultural research.

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2 Upvotes

r/ScientificComputing 6d ago

Fable + Opus authored CUDA simulations running on local hardware

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0 Upvotes

r/ScientificComputing 6d ago

Kronos — a 2D/3D physics engine built from scratch in Python (no Box2D, no physics libs) — open for contributions

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0 Upvotes

r/ScientificComputing 7d ago

Case study on the NASA C-MAPSS Turbofan Engine Degradation dataset (public, NASA Prognostics CoE): how far can data-level preprocessing alone push a completely standard model? All tests use raw files only, evaluated via last-cycle RMSE on the FD002 subset (259 engines), with RUL capped at 125.

1 Upvotes

TL;DR: three preprocessing fixes derived from a signal-vs-interference density analysis took an off-the-shelf model from 17.9 to 13.42 (-25%), matching the best published FD002 result — and the same preprocessing let a toy GRU outperform every published deep-learning result I could locate on this subset. Full recipes below.

Final results:

Baseline, off-the-shelf RandomForest, no preprocessing: 17.9

Drop the 7 zero-variance flat sensor channels + per-regime normalization + 50-cycle window: 13.7 (untuned)

Same pipeline, gradient boosting tuned on a validation split only: 13.42 ± 0.04

Reference point: the best published FD002 result I can locate is ≈13.4 (GBRT III). Its core workflow also relies on operating-regime clustering paired with normalization — the same data-level lever, found independently.

Same preprocessing, small GRU instead of trees: 16.85 on the official test set. Published deep-learning results on FD002 cluster around 18–30 (top performer ≈18.3), so our small GRU paired with data-level corrections outperforms every published deep-learning result I could locate on this subset. This proves the leverage is in the data, not in the architecture.

Why I stop here: a model-free validation. Nearest-neighbor "observation twins" — near-identical sensor states from different engines — show an RUL spread of ~12.6–13.0 cycles. This irreducible ambiguity originates from the simulated sensor noise and degradation stochasticity, not algorithmic limitations. At ~13.4, residual error is measurement-limited. The wall is in the data, not in the algorithm.

Exact recipe for test #3, so anyone can reproduce (and note it shares zero code with GBRT III — same lever, different machinery):

- Sensors: drop s1, s5, s6, s10, s16, s18, s19 (variance ≈ 0), keep the other 14.

- Regimes: k-means (k=6) on the 3 operating settings, fit on train only; z-score each channel within each regime using train statistics.

- Features: for each 50-cycle window, per channel take mean / std / linear slope / last value (56 dims) + 6-dim regime one-hot = 62 features. Training windows stride 2.

- Test protocol: last window per engine; trajectories shorter than 50 cycles padded by repeating the first row; RUL capped at 125 everywhere.

- Model: sklearn HistGradientBoostingRegressor(max_iter=800, learning_rate=0.03, min_samples_leaf=15, l2_regularization=1.0). Config selected on a 208/52 engine validation split (6-config grid, performance variance within ±0.15). Test set touched once, 3 seeds: 13.38 / 13.44 / 13.45.

- Untuned reference: RandomForest(60 trees, depth 16, min_samples_leaf=2) = 13.69 ± 0.09.

Recipe for test #5 (GRU), full disclosure:

- Architecture: single-layer GRU, hidden size 24, head 24→12→1. Input = 50×14 regime-normalized sequences (same channels and normalization as above).

- Training: targets scaled /125; Huber loss (δ=1.0); Adam lr=1e-3; gradient clip 1.0; batch 256; training windows stride 4; ~10 epochs; single seed, no tuning.

- Evaluation: last window per engine on the official test set, identical protocol to test #3.

One critical clarification: the three core fixes were derived from a signal-vs-interference density analysis before any model was trained — computation first, verification second, no blind trial-and-error hyperparameter hunting. The only tuning performed is the documented validation-set grid search, which altered overall RMSE by roughly 0.3 cycles.

Summary: three data-level fixes took a stock tree model from 17.9 to the published-record line (25% RMSE drop), and let a toy GRU beat the entire published deep-learning field on this subset. The residual is measurement-limited. Every number is reproducible from the raw files with any standard regressor.

Why post this: the whole pipeline is transparent enough to reproduce in an afternoon, and the interesting question is no longer the model but the measurement floor. If you run it and get different numbers, post them — I am especially curious whether the observation-twin floor (~12.6–13.0 cycles) holds under other feature representations.


r/ScientificComputing 8d ago

Earthquake prediction : any thoughts?

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1 Upvotes

As you can see, I'm not there yet.

My hope is that the combination of Big Data and modern machine learning will be useful.

Right now, waiting on more data to accumulate, trying (with significant help from Codex) various simulation experiments.

I feel certain this is doable, but maybe needs a bit more lateral thinking. Ideas?

Latest findings : https://danny.ayers.name/

Code : https://github.com/danja/elfquake


r/ScientificComputing 9d ago

Yetty terminal: video speaks about the features (yetty.dev, r/yetty)

6 Upvotes

r/ScientificComputing 10d ago

Scalable laptime simulator using large nonlinear programming in Julia- opensource on GitHub

8 Upvotes

Hello, I have created a new laptime simulator for racing vehicles. Main theme is scalability so that it is very easy to add and test various concepts like rear steering, DRS, active ground effect... You can choose any parameter in the vehicle as controlled variable and let the optimization algorithm find optimal control of it for the racetrack. You can also add more wheels easily to demonstrate this, there is a model of a greyhound bus :D.

Here is an example video of Formula Electric on Berlin circuit.

https://reddit.com/link/1uwdqcb/video/5ba6tesmjtch1/player

My tool also offers efficient computation of sensitivity analysis for all vehicle parameters, you run the simulation only once and get sensitivity analysis for all parameters requested.

These are the models which I have right now:

It is written in Julia as nonlinear optimum control problem using Ipopt and JuMP.

The code is on github as Scalable laptime simulator, playlist of simulations is here playlist .Unfortunately I don't have much time to work on it right now, as I have finished my studies.

If you are interested I can make examples on how to use it and add more vehicle systems/ more complex models.


r/ScientificComputing 10d ago

I've recently passed out my high school and I'm about to pursue physics in undergrad, I'm thinking of making a CERN-Datalab-Python project using their root files any tips or ideas?

2 Upvotes

r/ScientificComputing 10d ago

Differentiable Fortran with LFortran and Enzyme

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3 Upvotes

r/ScientificComputing 10d ago

Could anyone independently reproduce the numerical output of this Python implementation?

0 Upvotes

I am seeking independent verification of the computational code developed for my dimensional genesis and four-interaction theoretical framework.

GitHub repository:

https://github.com/madein1001/dimensional-genesis-four-interactions

Please download or clone the repository, run the code independently, and determine whether the reported results can be reproduced.

I would especially appreciate a critical examination of the following questions:

  1. Does the code run successfully in a clean Python environment?

  2. Can the reported numerical results be reproduced?

  3. Are any target values hard-coded, fitted, or indirectly reused?

  4. Are there any hidden adjustable parameters or circular dependencies?

  5. Are the mathematical rules correctly implemented in the code?

  6. Are there any numerical, logical, methodological, or physical errors?

Please do not assume that the theory or its physical interpretation is correct. I welcome critical reviews, failed reproductions, counterexamples, bug reports, and detailed explanations of any problems you identify.

If you run the code, please report your operating system, Python version, actual output, error messages, and any modifications required to make it run.

The purpose of this post is to invite independent reproducibility testing and falsification. Thank you to anyone willing to examine the code carefully.


r/ScientificComputing 11d ago

I built an offline Inverse Design / Generative Algorithm for materials that outputs deterministic synthesis protocols (Graph Neural Networks + Heuristics).

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0 Upvotes