Alice R. Walker

TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...

If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social

I received many requests to share materials from our undergraduate course “Machine Learning in Chemistry”
— here you go!

A preprint summarizing insights and lessons learned:
chemrxiv.org/engage/chemr...

A Jupyter Notebook Tutorial Gallery:
xuhuihuang.github.io/mlchem/html/...

Developed by the multi-talented @pabloarantes.bsky.social & @SouvikSinha members of my lab:
ParametrizANI brings #MachineLearning - based #ForceField parametrization available to everyone
Available on Github: github.com/palermolab/P...

I have been trying to get this published as an op-ed, but I am going to post it here since I think it is timely in light of the "consent" extortion events.

Deafening Quiet from the Scientific Establishment

jeremymberg.github.io/jeremyberg.g...

1/14

Let this be a motto for all of us, when we peer review:
“Review the manuscript in front of you, not the one you wish existed.”
@earlkmiller.bsky.social

JACS Supplementary Cover - Week Commencing September 29

On the front cover of this week's #JACS: "Hydrogen Activation by a σσ*-Carbene Through Quantum Tunneling"

Read it here 🔗 buff.ly/fbglxTg

#ChemSky

We are looking for 2-3 prospective graduate students to join our group starting the Fall 2026 term. Main projects include method development for ML, MD, drug design, and QM.
Please, apply through: lnkd.in/gnM_wC_H

Let’s hope this quote plays out…

“The truth may be stretched thin, but it never breaks, and it always surfaces above lies, as oil floats on water.”

—Don Quixote, by Miguel de Cervantes Saavedra

This chemist aims to change the game for species conservation Tim Cernak is using modern drug development tools to make medicines for endangered plants and animals

Tim Cernak is using modern drug development tools to make medicines for endangered plants and animals. cen.acs.org/synthesis/me... #chemsky 🧪

I AM DISGUSTED BY THE COMMENTS OF OUR PRESIDENT THAT TYLENOL CAUSES AUTISM

Scientists it is our RESPONSIBILITY to speak up and debunk this stuff in real time.

Autism discovered: 1911
Acetominophen first used as prescription: 1951
Acetominophen non-prescription: 1955

Sensitive red fluorescent indicators for real-time visualization of potassium ion dynamics in vivo Despite recent advances in green genetically encoded potassium indicators (GEPOs), developments in red-shifted GEPOs have been slower. These authors engineer two new red fluorescent potassium indicato...

Our latest paper in PLoS Bio, where we support with describing the mechanism of new red K+ sensors with MD! We found a new binding site that explains the sensitive turn-on response and selectivity against Ca, among other fun insights #chemsky #fluorescence #fluorescentprotein
doi.org/10.1371/jour...

Protip: how to reuse your old CPUs!

Triplet Spin Delocalization and Temperature Dependence for Adiabatic and Non-Adiabatic Z–E Isomerization Pathways in Azoarenes Photoswitching molecules like the azoarenes have myriad potential applications, ranging from energy storage to targeted drug delivery. Upon irradiation, azoarenes convert from an E-form to a Z-form. T...

Now in @jacs.acspublications.org Sharing Francisco’s new work on modulating the thermal isomerization mechanisms of photoswitching azoarenes. pubs.acs.org/doi/full/10....

GitHub - mqcomplab/bblean Contribute to mqcomplab/bblean development by creating an account on GitHub.

Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...

Picture of myself and my husband on a hill over looking the city of Freiburg with the Freiburg Münster (a cathedral built from 1200-1513) in the background

I am thrilled, honored, humbled, excited (and nervous!) to announce that I have recently accepted a position in the Institute of Physical Chemistry at the University of Freiburg! As of this morning I am officially a resident of Freiburg, Germany and I am very excited to soon lead a lab of students!

Photos of text of the new WSU NOBCChE Leadership Team

Meet the newly elected WSU NOBBChE Leadership Team for the 2025-2026 Academic Session!

President, John Izang

Program Director, Andrea Van Engen-Ver Beek

Treasurer, Abigail Ayodele

Looks like it’s going to be an exciting year! #wsunobcche #wsuchemistry #ChemSky #chemistryindetroit

Guest speaker, Ruibin Liang standing next to Alice Walker near Schaap Auditorium

Many thanks to Ruibin Liang for visiting our campus sharing his research on using methods in computational chemistry to understand photoactive biological systems in biomedical and energy science. #wsuchemistry #compchem #chemsky

The Women Make COMP symposium is back for the Spring 2026 ACS meeting! Undergraduate, graduate, and post-doctoral scholars are all eligible. Don’t miss this great opportunity to present your research and grow your professional network! Application: docs.google.com/forms/d/e/1F...

This engineered protein may save lives A novel therapy may prove to be the first safe and effective treatment for carbon monoxide poisoning

Researchers have potentially unlocked a remarkable new therapy for a sickness that has been the bane of firefighters and first responders for as long as anyone can remember: carbon monoxide poisoning. cen.acs.org/biological-c... #chemsky 🧪

Today, I would like to honor the memory of Roger Y. Tsien, who died on August 24, 2016. His legacy lives with all who use his technologies, including calcium sensors, fluorescent proteins, the acetoxymethyl (AM) ester, & many more! #FluorescenceFriday
www.nature.com/articles/nme...

🚨ACTION OF THE DAY🚨
@standupforscience.bsky.social

Day 21! QUACK-O-GRAM THURSDAY!

For $3 we will hand deliver an "IMPEACH THE QUACK" rubber ducky to your House Representative! (By one of our team members in a duck suit!)

DO IT (AND TELL YOUR FRIENDS)

act.standupforscience.net/fundraising/...

So excited to try these!!

Exciting news for molecular research! Introducing ParametrizANI: a fast, accurate, & free tool for small molecule parametrization! We're democratizing research, enabling teams of all sizes to perform dihedral parametrization with DFT-level accuracy. 1/8
doi.org/10.26434/che...

The goal of this class is to create the habits of mind necessary for your success in chemistry, science in general, and in your career. These habits are developed by constantly challenging your brain to evaluate information, develop new concepts and apply these concepts in new contexts. These habits do not develop when you use artificial intelligence to solve problems. In fact, early studies on users of AI indicate that they cause academic abilities to decay (authors have been calling this effect “brain rot” and “de-skilling”). Furthermore, AI is frequently found to solve chemistry problems incorrectly. Therefore, you should not use AI in my class. You already have a “Ph.D. level expert” available to you – me! I am not as fast as AI, but you can email me at any time and I will get an answer back to you. So there is really no need for you to use AI in this class. Since I am asking you not to use it, I will also refrain from the use AI in the creation of class materials including activities, lab experiments, homework, quizzes and exams.

We're all coming at this from a different place, but here is my syllabus policy on AI for General Chemistry

The Compressed Pumpkins

Slightly diminish a band:
Five pence none the richer
Third eye nearsighted

The @uwproteindesign.bsky.social's experimental pipeline behind models like RFdiffusion and ProteinMPNN:

- A rapid, scalable, pipeline for producing and characterizing proteins
- A demultiplexing protocol for converting oligopools to clonal constructs

Jason Qian @lfmilles.bsky.social Basile Wicky

Ranking Member Lofgren Calls Trump Out for Corrupt Executive Order Requiring Political Appointees to Approve Federal Grants | House Committee on Science, Space and Technology The House Committee on Science, Space and Technology

Thanks @lofgren.house.gov for calling this EO what it is: corrupt.

“This means someone who has made millions lobbying for chemical companies could block research into the dangers of pesticides, PFAS, microplastics…

Americans will pay the price.”

democrats-science.house.gov/news/press-r...

Any plant biologist with a funded NIH R35 MIRA ESI willing to share their proposal with me? THANKS. #PlantSciences