New in PN: The new "science golden age" looks suspiciously like a grift "It’s impossible not to wonder whether part of Trump’s loathing for universities is that there's no way for him to corrupt the process and make money off it in the same way he can by giving billions to Silicon Valley types."

The new "science golden age" looks suspiciously like a grift

Trump wants to run scientific research like his family business.

publicnotice.co

Reading @dereklowe.bsky.social's piece, I don't get why US industry-oriented science isn't fighting Trump's cuts to and politicisation of research. Can't they see the damage, now and in the future? www.science.org/content/blog... They, and anyone who can, must comment on the new regulations.

Action! Action Now.

science.org

Funneling congressionally-mandated money away from universities to business. 20-30% cuts in NSF programs to fund X-labs.

Jeffrey Mervis@policyhound.bsky.social · last mo.

Been wondering why NSF isn't spending most of its FY26 appropriation? A $1.5B tech initiative may be the reason. And big cuts to hundreds of research programs could be just the beginning of the bad news. www.science.org/content/arti...

'Alchemical' was not an allowed word in the NYT 'Spelling Bee' today.

Pretty much the death knell of US research universities as we know it. Industry scientists, if you want to have any graduate students applying to your posted jobs 5 years from now, have your bosses complain to congress/the administration. . .

Kristian G. Andersen@kgandersen.bsky.social · 2mo ago

And, here, in much more detail. This is an absolutely critical read for all federally funded scientists and institutions. Now is not the time to sit in the corner, hoping you won't be noticed - now is the time for action. elizabethginexi.substack.com/p/summary-of...

Have you read about our GNN model for assigning partial charges? It's at the heart of both our Sage 2.3.0 force field and the protein force field we're developing. The paper was published last month in JCTC. pubs.acs.org/doi/10.1021/...

Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model

Partial atomic charges are a fundamental component underlying classical molecular simulations, but assigning charges remains a computational bottleneck; many common methods rely on quantum mechanical ...

pubs.acs.org

We wrote a response to a recent @science.org news article "NIH’s proposed caps on open-access publishing fees roil scientific community", in which we highlight the importance of community-run journals. Sadly our letter was rejected, but you can read it here: livecomsjournal.org/index.php/li...

The first article of volume 7 is out now! Learn how to simulate molecular dynamics in electronic excited states, beyond the Born-Oppenheimer approximation, with this best practices article by Prlj et al on nonadiabatic dynamics! #compchem doi.org/10.33011/liv...

New preprint describing our GNN charge model, AshGC! Since QM methods of charge assignment scale poorly to larger molecules, and are also conformation dependent, AshGC leads to major performance improvements in this critical step in force field parameterization. chemrxiv.org/engage/chemr...

Developing and benchmarking Sage 2.3.0 with the AshGC neural network charge model

We report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sa...

chemrxiv.org

The latest article in our Lessons Learned category is out now! "The Journey of Data: Lessons Learned in Modeling Kinase Affinity, Selectivity, and Resistance" by López-Ríos de Castro et al helps guide the development of platforms for structure-enabled ML for drug discovery: doi.org/10.33011/liv...

In the latest @livecomsjournal.bsky.social perpetual review, Cavender et al overview NMR and crystallographic experimental datasets that can be used to benchmark protein force fields, including best practices for setup and analysis of simulations!: livecomsjournal.org/index.php/li... #compchem

If you're doing #alchemistry (alchemical free energy calculations) then here's release 2.5.0 of alchemlyb for you. github.com/alchemistry/... (There's also the alchemlyb @joss-openjournals.bsky.social paper doi.org/10.21105/jos... if you want to read & cite.)

2.5.0 · alchemistry alchemlyb · Discussion #445

New minor release of alchemlyb with fixes and enhancements. Supports Python 3.11 - 3.14. See CHANGES for details. What's Changed update action/checkout by @orbeckst in #417 Parallel read and prepro...

github.com

We’re pleased to announce Sage 2.3.0 Release Candidate 2 (rc2)! Sage 2.3.0 will be the first OpenFF force field to use the AshGC neural network charge model, which was trained to AM1BCC ELF10 charges, and allows for rapid charge assignment for molecules with hundreds or thousands of heavy atoms.

📢 New software tutorial alert! Gravelle et al introduce a suite of tutorials for new users of the LAMMPS simulation package, including molecular simulation basics, reactive force fields, GCMC and enhanced sampling #compchem doi.org/10.33011/liv...

Interested in biomolecular simulation? The latest article by Lier et al describes advanced tutorials for the GROMOS software, including free energy calculations, enhanced sampling and neural network potentials with SchNetPack! #compchem livecomsjournal.org/index.php/li...

Our latest Best Practices article "Developing Monte Carlo Methodologies in Molecular Simulations" is out now and describes how to derive acceptance probabilities for a variety of Monte Carlo moves: doi.org/10.33011/liv... #compchem

Interesting history here that i was not really aware of. The same issues we’ve been dealing with in computational drug design for a while…

Jeremy Berg@jeremymberg.bsky.social · last yr.

Just posted a 2nd comment regarding this meeting, based on an experience that I had at NIGMS. We heard from leaders of computational chemistry sections at leading computational chemistry divisions within pharmaceutical companies that they were frustrated by the quality of the extant methods. 1/n

“Flexible schedule” in academia means you are free to work whenever you feel guilty.

@ckohlmeier.bsky.social here at CU Boulder just released a Coursera intro to Python for scientific computing. Different from other intro courses by emphasizing doing engineering calculations, like optimization and numerical integration. 1/2

Journalists keep asking me, baffled, “What’s the Trump administration really trying to do to the science agencies?” So I say “They are trying to destroy them. Cut off their funding, ruin their facilities, harass their staff into leaving.” It’s not reform, and it never was. It’s destruction.

Dan Garisto@dangaristo.bsky.social · last yr.

NEW: NSF will be kicked out of their building. Announcement will be made tomorrow by HUD Sec. and Governor of VA. HUD will take over the NSF building over the next two years. NSF staffer: "There is no planning for NSF, no identified future location, appropriation for a new building or a move."

Like livecomsjournal.org/index.php/li...

“In nearly every industry, the United States’ most transformative innovations over the last eight decades depended on government funding, because the government was the most patient and reliable actor willing to take on risks for the public benefit.” And China will reap the benefits.

Trump Is Killing American Innovation

China will reap the benefits.

foreignaffairs.com

Key thread here. NSF's own projections are that the success rate for competitive awards would drop from 26% to 7%, and the number of students, postdocs, and senior researchers involved in NSF research will drop by ~70% each, ~80% for undergrads. Perfect "Make China Great Again" policy.

Farouk "Peter" Beardsley@sodiumboat.bsky.social · last yr.

I am looking at NSF's budget request, in awe at the disinvestment in learning anything. nsf-gov-resources.nsf.gov/files/00-NSF...

How bad will it be? Catastrophic. Proposed cuts to #NSF, #NIH, and #NASA will set the US R&D landscape back 25 yrs+, cause economic and job loss now, and undermine innovations to come. But, this is the WH's *proposed* budget. Speak up now before it is too late. (inflation adjusted $-s below)

This is the president's budget request to congress for 2026 for the National Science Foundation. Down 56%. Say goodbye to science as we know it in the US if this is remotely reflected in the final congressional bill. Most of the NSF funding ends up paying for PhD students in science.

Dan Garisto@dangaristo.bsky.social · last yr.

Presidential budget is out. Here's NSF. Biggest cut, by amount, is $1 billion, or 66.8%, from MPS (Physics & Math directorate). nsf-gov-resources.nsf.gov/files/00-NSF...

The NSF's flagship fellowship program typically gives offers to 2,000+ young scientists. This year, in the face of looming budget cuts, that number was halved: only 1,000 received an offer. Our story on what that means for the science talent pipeline: www.nature.com/articles/d41...

NSF slashes prestigious PhD fellowship awards by half

US National Science Foundation announces lowest number of Graduate Research Fellowship Programme recipients in 15 years.

nature.com

unfortunate turn of events w total NSF #GRFP awards: www.research.gov/grfp/Awardee... year | awards offered: 2025 | 1000 2024 | 2036 2023 | 2555 2022 | 2193 ... 2011 | 2077 there have been >2k awarded since 2010 (i intended to leave grad school if not for getting it in 2011) damaging & dangerous!

We are pleased to announce a 2025 i-CoMSE virtual workshop on machine learning for molecules, coming up soon, April 28th-May 2nd, 2025! See www.i-comse.org/workshops for more info, and disseminate widely. Direct registration link at: forms.gle/42Vzmw13F9Ht.... Register by Monday, April 21st!

If you, like me, do not particularly want to die by bleeding out of your eye sockets from diseases like Ebola, and think it's dumb to cut funding for viral countermeasures for future pandemics "because the COVID pandemic is over", here's something you can do about it: resist.bot/petitions/PX...

Reinstate funding for pandemic prevention research and preparedness

Text SIGN PXNIDH to 50409 to send this to your officials.

resist.bot

Do LiveCoMS articles make a mark? Check out our new blog post on our download & viewing statistics. We’re excited to see LiveCoMS is having an impact and large numbers of people find our work valuable! livecomsjournal.org/index.php/li...