@johnkitchin.bsky.social
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We just released a new differentiable‐programming framework for rapid uncertainty quantification—no Monte Carlo required! 🚀 Check it out:
doi.org/10.1002/aic....
#ProcessEngineering
#UQ
#DifferentiableProgramming
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Mapping uncertainty using differentiable programming
Uncertainty quantification (UQ) and propagation is a ubiquitous challenge in science, permeating our field in a general fashion, and its importance cannot be overstated. Recently, the commoditization...
https://doi.org/10.1002/aic.18940
2 months ago
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2 months ago
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1️⃣ “Do I have to be a genius to study ChemE?” Nope. Just curious, hardworking, and ready to learn new things. 🧠✨ 2️⃣ “Is it just chemistry?” Not at all! It includes physics, math, biology, computer science — and creative thinking. 🧪💻📐
2 months ago
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1️⃣ You don’t have to wait until college to start thinking like a ChemE. 🧠 Here’s what you can do now. ⬇️ 2️⃣ 🔹 Take chemistry, physics, and calculus if you can 🔹 Join STEM clubs or science fairs 🔹 Try DIY science projects 🔹 Follow science creators online
3 months ago
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1️⃣ Wait — chemical engineering can be fun? Absolutely. We said it. 🎉🧪
3 months ago
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1️⃣ There’s no one kind of chemical engineer — and that’s the best part. 🧠🎨 2️⃣ Are you: 🧪 The Experimenter? 🌱 The Planet Saver? 💡 The Inventor? 📊 The Strategist? 🎮 The Tech Tinkerer?
3 months ago
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The 2025-2026 faculty job list is at
docs.google.com/spreadsheets...
. It is currently pretty sparse. If your department is hiring this year, consider adding it to this list!
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AY25-26 Chemical Engineering Faculty Jobs List
https://docs.google.com/spreadsheets/d/1KJdGUC1FvfVy52zXq6xj8arPNNJgDvFK8Pw2BdbSLMo/edit?gid=1504870359#gid=1504870359
3 months ago
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1️⃣ Want a career that’s meaningful and financially solid? Chemical engineering delivers. 💼💰🌎
3 months ago
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reposted by
Theory Department - FHI der MPG
3 months ago
👏 Congratulations to our alumnus Wenbin and collaborators, whose paper "Spin-informed universal graph neural networks for simulating magnetic ordering" is now online on
@pnas.org
! 👏 🔗Paper link:
www.pnas.org/doi/10.1073/...
📝Paper digest 👇
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Spin-informed universal graph neural networks for simulating magnetic ordering | PNAS
The screening and discovery of magnetic materials are hindered by the computational cost of first-principles density-functional theory (DFT) calcul...
http://www.pnas.org/doi/10.1073/pnas.2422973122
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📚 Lower the barrier to automated science—Claude-Light offers a hands-on platform for students and researchers to learn automation, design of experiments, and AI-driven optimization. Explore it here:
doi.org/10.1063/5.02...
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The evolving role of programming and LLMs in the development of self-driving laboratories
Machine learning and automation are transforming scientific research, yet the implementation of self-driving laboratories (SDLs) remains costly and complex, and
https://doi.org/10.1063/5.0266757
3 months ago
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🚀 Generative models aren’t just for art—they can help scientists and engineers “solve the puzzle” of inputs and outputs. See how in “Solving an inverse problem with generative models”:
doi.org/10.1039/D5DD...
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Solving an inverse problem with generative models
Inverse problems, where we seek the values of inputs to a model that lead to a desired set of outputs, are considered a more challenging problem in science and engineering than forward problems where ...
https://doi.org/10.1039/D5DD00137D
3 months ago
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🌐💻 Ever wish you could chat with your lab instruments? Learn how LLMs can select devices, write code, and even call functions to run real experiments—all explained in this paper:
doi.org/10.1063/5.02...
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The evolving role of programming and LLMs in the development of self-driving laboratories
Machine learning and automation are transforming scientific research, yet the implementation of self-driving laboratories (SDLs) remains costly and complex, and
https://doi.org/10.1063/5.0266757
3 months ago
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🤩 Why gen-AI for inverse problems? It’s fast, flexible, and gives built-in confidence estimates. Perfect for science, engineering—or any “what-if” scenario. Check it out:
doi.org/10.1039/D5DD...
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Solving an inverse problem with generative models
Inverse problems, where we seek the values of inputs to a model that lead to a desired set of outputs, are considered a more challenging problem in science and engineering than forward problems where ...
https://doi.org/10.1039/D5DD00137D
3 months ago
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🎨 Say “I want this light output” and get the exact LED settings—no guesswork! See how generative AI and smart algorithms solve inverse problems in the lab:
doi.org/10.1063/5.02...
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The evolving role of programming and LLMs in the development of self-driving laboratories
Machine learning and automation are transforming scientific research, yet the implementation of self-driving laboratories (SDLs) remains costly and complex, and
https://doi.org/10.1063/5.0266757
3 months ago
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📊 We compare four methods—classic math, backward models, Gaussian mixtures, and diffusion flows—to tackle inverse problems. Surprise: AI-driven generators stack up beautifully! Dive into the details:
doi.org/10.1039/D5DD...
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Solving an inverse problem with generative models
Inverse problems, where we seek the values of inputs to a model that lead to a desired set of outputs, are considered a more challenging problem in science and engineering than forward problems where ...
https://doi.org/10.1039/D5DD00137D
3 months ago
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🤖💡 From simple Python loops to advanced AI agents, this paper shows how programming and large language models can turbocharge scientific discovery in “self-driving” labs. Read now:
doi.org/10.1063/5.02...
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The evolving role of programming and LLMs in the development of self-driving laboratories
Machine learning and automation are transforming scientific research, yet the implementation of self-driving laboratories (SDLs) remains costly and complex, and
https://doi.org/10.1063/5.0266757
3 months ago
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🎨 Imagine saying “I want this light intensity” and instantly getting the RGB settings. That’s exactly what our generative approach can do—conditioning on outputs to create inputs! Learn more:
doi.org/10.1039/D5DD...
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Solving an inverse problem with generative models
Inverse problems, where we seek the values of inputs to a model that lead to a desired set of outputs, are considered a more challenging problem in science and engineering than forward problems where ...
https://doi.org/10.1039/D5DD00137D
3 months ago
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🤖💡 From simple Python loops to advanced AI agents, this paper shows how programming and large language models can turbocharge scientific discovery in “self-driving” labs. Read now:
doi.org/10.1063/5.02...
loading . . .
The evolving role of programming and LLMs in the development of self-driving laboratories
Machine learning and automation are transforming scientific research, yet the implementation of self-driving laboratories (SDLs) remains costly and complex, and
https://doi.org/10.1063/5.0266757
3 months ago
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🔬 Boundary-value problems demystified: solve real-world diffusion & reaction engineering examples with solve_bvp. Bonus section included! 🎁 👉
pointbreezepubs.gumroad.com/l/pycse-odes
#ChemEng
#STEM
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Ordinary differential equations in Python
Ordinary differential equations (ODEs) are pervasive in science and engineering. You can solve these in Python with the scipy library. This booklet shows you how to solve first-order initial value ord...
https://pointbreezepubs.gumroad.com/l/pycse-odes
3 months ago
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🚀 Accelerate your research & coursework: learn stiff solvers (Radau, BDF, LSODA), event detection, parameter sweeps & more! Perfect for STEM students & pros. 📈 👉
pointbreezepubs.gumroad.com/l/pycse-odes
#Python
#DataScience
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Ordinary differential equations in Python
Ordinary differential equations (ODEs) are pervasive in science and engineering. You can solve these in Python with the scipy library. This booklet shows you how to solve first-order initial value ord...
https://pointbreezepubs.gumroad.com/l/pycse-odes
3 months ago
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📘 Master differential equations in Python! Dive into solve_ivp, BVPs, phase portraits & more with hands-on Jupyter notebooks. Updated for Python 3.12.11 🐍 👉
pointbreezepubs.gumroad.com/l/pycse-odes

#STEM
#SciPy
#Engineering
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Ordinary differential equations in Python
Ordinary differential equations (ODEs) are pervasive in science and engineering. You can solve these in Python with the scipy library. This booklet shows you how to solve first-order initial value ord...
https://pointbreezepubs.gumroad.com/l/pycse-odes
3 months ago
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Ready to transform your Python toolbox? “Optimization in Python” delivers practical insights, production-ready code, and deep expertise for solving your toughest STEM challenges. Available now:
pointbreezepubs.gumroad.com/l/pycse-opti...
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Optimization in scipy
In optimization we seek the best solution to a problem, often by minimizing some undesirable quantity, or maximizing a desirable quantity, sometimes with constraints that help determine where the best...
https://pointbreezepubs.gumroad.com/l/pycse-optimization
3 months ago
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Blend theory with practice: work through case studies in reactor cost minimization, portfolio optimization, and supply-chain mix design. Hands-on exercises that build intuition and confidence. Ready to dive in?
pointbreezepubs.gumroad.com/l/pycse-opti...
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Optimization in scipy
In optimization we seek the best solution to a problem, often by minimizing some undesirable quantity, or maximizing a desirable quantity, sometimes with constraints that help determine where the best...
https://pointbreezepubs.gumroad.com/l/pycse-optimization
3 months ago
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Linear programming made easy! Use scipy.optimize.linprog to maximize profits or minimize costs—no initial guess needed. Ideal for operations researchers and logistics engineers:
pointbreezepubs.gumroad.com/l/pycse-opti...
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Optimization in scipy
In optimization we seek the best solution to a problem, often by minimizing some undesirable quantity, or maximizing a desirable quantity, sometimes with constraints that help determine where the best...
https://pointbreezepubs.gumroad.com/l/pycse-optimization
3 months ago
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Speed is everything. Discover how to supply analytic Jacobians/Hessians (or generate them automatically with JAX and numdifftools) to slash function calls and boost solver performance. Sharpen your
#HighPerformanceComputing
skills:
pointbreezepubs.gumroad.com/l/pycse-opti...
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Optimization in scipy
In optimization we seek the best solution to a problem, often by minimizing some undesirable quantity, or maximizing a desirable quantity, sometimes with constraints that help determine where the best...
https://pointbreezepubs.gumroad.com/l/pycse-optimization
3 months ago
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Go global! Master stochastic strategies—differential evolution, basin hopping, annealing—and increase your chances of finding the best solution for tricky landscapes. Level up your
#MachineLearning
&
#ComputationalScience
workflows:
pointbreezepubs.gumroad.com/l/pycse-opti...
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Optimization in scipy
In optimization we seek the best solution to a problem, often by minimizing some undesirable quantity, or maximizing a desirable quantity, sometimes with constraints that help determine where the best...
https://pointbreezepubs.gumroad.com/l/pycse-optimization
3 months ago
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Constrained problems? No sweat. Learn to encode equality & inequality constraints—from reactor design to resource allocation—with real-world examples. Elevate your
#ChemicalEngineering
and
#DataScience
game:
pointbreezepubs.gumroad.com/l/pycse-opti...
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Optimization in scipy
In optimization we seek the best solution to a problem, often by minimizing some undesirable quantity, or maximizing a desirable quantity, sometimes with constraints that help determine where the best...
https://pointbreezepubs.gumroad.com/l/pycse-optimization
3 months ago
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Tired of wrestling with scipy.optimize? “Optimization in Python” walks you step-by-step through minimization, bounds, constraints, and more with clear, ready-to-run code. Perfect for STEM students & pros! Grab your copy:
pointbreezepubs.gumroad.com/l/pycse-opti...
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Optimization in scipy
In optimization we seek the best solution to a problem, often by minimizing some undesirable quantity, or maximizing a desirable quantity, sometimes with constraints that help determine where the best...
https://pointbreezepubs.gumroad.com/l/pycse-optimization
3 months ago
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📘 Written by a chemical engineering professor, this book shows you how Python is actually used in STEM: ✔ ODEs with solve_ivp ✔ Linear algebra with numpy.linalg ✔ Real-world stats with scipy.stats More here →
https://pointbreezepubs.gumroad.com/l/pcyse-intermediate
#STEMcareers #PythonProgramming
3 months ago
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Updated for Python 3.12
Get it here
3 months ago
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Working with lab data in Excel, Google Sheets, or text files? 🔍 This book shows you how to bring that data into Python and turn it into insight—with real lab examples. 🧪 Code meets the bench: [https://pointbreezepubs.gumroad.com/l/pycse-labs](https://pointbreezepubs.gumroad.com/l/pycse-labs)
3 months ago
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📘 Written by a chemical engineering professor, this book shows you how Python is actually used in STEM: ✔ ODEs with solve_ivp ✔ Linear algebra with numpy.linalg ✔ Real-world stats with scipy.stats More here → https://pointbreezepubs.gumroad.com/l/pcyse-intermediate #STEMcareers #PythonProgramming
3 months ago
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Students in STEM: Want your lab reports to stand out? 📈 This book gives you the computational tools to go from “meh” to “wow”—and saves you time while doing it. 🔗
pointbreezepubs.gumroad.com/l/pycse-labs
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Python computations for lab courses
This booklet shows how to use Python in laboratory courses. It covers topics on reading data files, plotting data, statistical analysis of data and uncertainty quantification, and fitting models with ...
https://pointbreezepubs.gumroad.com/l/pycse-labs
3 months ago
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Lab course + Python = 💥 This book is perfect for: 🧑🎓 Undergrads in lab courses 🧪 Researchers analyzing experiments 💼 Professionals refreshing Python skills Link:
pointbreezepubs.gumroad.com/l/pycse-labs
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Python computations for lab courses
This booklet shows how to use Python in laboratory courses. It covers topics on reading data files, plotting data, statistical analysis of data and uncertainty quantification, and fitting models with ...
https://pointbreezepubs.gumroad.com/l/pycse-labs
3 months ago
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reposted by
Paul J. Dauenhauer
3 months ago
Great new work from Tedesco, Kitchin, and Laird on a computational framework for programmable catalysis for ammonia synthesis
psecommunity.org/wp-content/p...
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🚀 Want to level up your lab reports and data analysis? 📘 Python Computations for Science and Engineering Labs is your lab partner in code. Learn to read, plot, analyze & fit your data—like a pro. 👉
pointbreezepubs.gumroad.com/l/pycse-labs
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Python computations for lab courses
This booklet shows how to use Python in laboratory courses. It covers topics on reading data files, plotting data, statistical analysis of data and uncertainty quantification, and fitting models with ...
https://pointbreezepubs.gumroad.com/l/pycse-labs
3 months ago
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New video on litdb + deep research. Powerup your literature search and summarization!
www.youtube.com/watch?v=C4qC...
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litdb + deep research
YouTube video by John Kitchin
https://www.youtube.com/watch?v=C4qCam0shf8
7 months ago
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litdb can store and search YouTube videos and audio files now!
youtube.com/live/IKKTQST...
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Litdb can search spoken text from YouTube videos and audio files
YouTube video by John Kitchin
https://youtube.com/live/IKKTQSTXQmc
9 months ago
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litdb supports litellm now, so you can use any LLM you want! There is also a streamlit app if you prefer using a browser to chat with your scientific literature database. See
youtube.com/live/3FZ1ROn...
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LitDB and LiteLLM
YouTube video by John Kitchin
https://youtube.com/live/3FZ1ROnCC6Y
9 months ago
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new video on litdb + GPT enhancements:
youtube.com/live/SUtvtc7...
Now the chat is streaming, and allows you to inject other text for context!
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YouTube
Share your videos with friends, family, and the world
https://youtube.com/live/SUtvtc7l6y0
9 months ago
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litdb now works with Jupyter Lab. Check it out here
youtube.com/live/j7rItPw...
!
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YouTube
Share your videos with friends, family, and the world
https://youtube.com/live/j7rItPwWDaY
9 months ago
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Have you seen litdb (
www.youtube.com/live/e-J3Bh2...
? It is a fulltext and semantic search tool for the scientific literature that works locally on your own computer.
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YouTube
Share your videos with friends, family, and the world
https://www.youtube.com/live/e-J3Bh2Uti4
10 months ago
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Is there an API to download skeets from a feed or by some query yet?
10 months ago
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Why isn’t there a bookmark or save skeet feature?
10 months ago
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would anyone be interested in a bot that posts skeets on newly published catalysis papers?
11 months ago
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reposted by
Joaquin Resasco
11 months ago
Our recent ACS Energy Letters paper on cation effects for ORR was highlighted in Chem Catalysis! Check it out! Thank you to Pengtao Xu and coworkers!
www.sciencedirect.com/science/arti...
To read the original paper:
pubs.acs.org/doi/full/10....
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The Potential of Zero Total Charge Predicts Cation Effects for the Oxygen Reduction Reaction
Cation effects are frequently observed for electrochemical reactions that take place at strongly reducing potentials. But a clear understanding of when cation effects will be observed for chemistries ...
https://pubs.acs.org/doi/full/10.1021/acsenergylett.4c01897
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