Articles
Methods, numbers and dead ends from current work, published as it happens. Summaries and discussion on LinkedIn.
Surrogate models for perovskite solar cells
- Coming
TAS fitting is a fixed-point problem
The slow step is not the ODE. It is the equilibration loop: the steady state is a fixed point of one pump cycle, and Newton on the Poincaré map replaces brute-force iteration. Plus the integrator change that cut one cycle by about 230×.
- Coming
How much physics to embed: from closed-form to PINN
Closed-form, MLP, PINN, DeepONet, Neural ODE. Where each one earns its place on a real spectroscopy problem, with numbers.
- Coming
Can a surrogate learn 36 device parameters?
From an 18,824-sample pilot to 130,628 simulations and R² ≥ 0.93. What worked and what didn't.
ML for materials and measurement
- Aug 2025
Exploring Banana Shape Particle Distribution, Part 2
Analysis of spectral decomposition coefficients and size distributions
- Aug 2025
Gradient Descent for Spectral Reconstruction, Part 1
Using gradient descent to reconstruct UV/Vis absorption spectra of gold nanorods from a basis of simulated profiles
- Jul 2025
Beyond Black Box ML: Why Scientific Domains Demand Mathematical Foundations
Why scientific domains like chemistry and biology require mathematical understanding of ML, not just black box applications.
- Jul 2025
Modeling Gold Nanosphere UV/Vis with SCUFF-EM and GMSH
Electromagnetic simulation of 20nm gold nanospheres in water using computational tools
- Jul 2025
Designing Optical Molecules With Generative AI: Notes on Han et al. (2025)
A summary of Han et al. (2025): a generative model that designs molecules from the optical properties you want, and re-invents known dyes, OLED emitters and solar-cell molecules.
- Jul 2025
Nano Particle Synthesis with Machine Learning
Can small machine learning experiments coupled with UV/Vis give insight into the synthesis of nanoparticles?
- Jun 2025
Photo reactive molecule prediction
UV/Vis spectroscopy is very relevant in material design. A paper that predicts the photoreactivity of organic molecules with machine learning.
- Feb 2025
Bayesian Plate models with PyTensor
Probabilistic models with repetitive structures: how to implement them in Python.
- Jan 2025
Feature engineering duty cycles
Complicated time series data; where to begin?
- Feb 2024
Classifying nano particles with deep learning
Using Brownian motion to infer particle shape
Working with ML in R&D organisations
- Feb 2024
Why small teams can build foundation models
Seven months ago, Sam Altman was asked this question
- Sep 2023
Machine learning in labs and companies
The most common pitfall that I see with companies and labs is to focus on methods.