8 ms·
Faked Crystallography
- cdr6934 4y agoI wonder if those structures were compared to what AlphaGo output and found significant differences.
- opticfluorine 4y agoThese aren't protein crystal structures, they are metal-organic frameworks (MOFs), so AlphaFold probably wouldn't work well on these ones. It would be really interesting to see an equivalent model trained to predict these structures. The physical chemistry of transition metal complexes, especially when multiple metals are in close proximity to each other and connected by shared ligands, is much more complicated than proteins. The reason is because of multireference effects - essentially the quantum entanglement of multiple possible electron configurations. These are exceedingly difficult calculations to perform - common approximations are O(n^8) or worse and require highly specialized knowledge to apply correctly - so an ML model that can efficiently make predictions in this space would be a major transformative breakthrough.
- AzureShill420 4y ago
- HarryHirsch 4y agoWhat's staggering is that small-molecule crystallography is so cheap. A x-ray diffractometer with area detector is maybe 50 kUSD, and after 8 hours you have a dataset, the full hemisphere. It's baffling why anyone would cheat!
- gus_massa 4y agoI guess the hard part is making the real substance and then making nice crystals to put in the device. I think they are just lying about everything. Also, it looks like they are changing the topic each year to follow the current fashion, and they are publishing like 200 papers per year, so $50K is like $250 per paper. My (totally unsupported) guess is that they are charging a few hundred bucks per paper, so using a real diffractometer to make a new unique fake image for each paper would duplicate the price of each paper.
- murphyslab 4y agoGrowing good, X-ray quality crystals is more art and luck than science. It's particularly difficult with most proteins and other biomolecules. [0] But even for small molecular compounds, it isn't always easy. I'm not sure about growing high quality crystals of metal-organic frameworks, but they could easily be limited by defects. Some compounds might be too waxy if there are long aliphatic chains involved. Even if you do get decent-looking crystals, they might be twinned. If you are working with air or water sensitive compounds, they need to be handled with extreme care and might degrade before the data collection is complete. Some might also have temperature sensitivity, such that they need to be kept at -20 C to prevent melting or another phase transition. Overall it can be a real make-or-break issue for someone engaged in chemical research. [0] Check out this PDF of a PowerPoint on the topic: https://hamptonresearch.com/uploads/documents/ramc/RAMC2011_Seeding%20Workshop.pdf https://hamptonresearch.com/uploads/documents/ramc/RAMC2011_...
- muaytimbo 4y agoGrowing high quality crystals of Organometallic compounds is easier than many other disciplines in chemistry, orders of magnitude easier than proteins, as an comparison.
- COGlory 4y agoDepends. A random metallo-organic compound vs a random protein? Yes. But the problem can be further up the chain. Synthesis can be expensive and difficult, and you need a relatively large crystal (at least for X-ray). If you have low symmetry, you need several relatively large crystals all of which need to collect enough data before they die to integrate across the datasets. It typically isn't thought to be as challenging, but it can be.
- muaytimbo 4y agoIn my experience it's always been easier both growing and solving organometallic compounds. Borrowing the phase from previously solved structures is trivial for organometallic compounds which simplifies the density modeling while the fact that most organometallic compounds lack the chirality found in every protein generally means they pack into higher symmetry groups facilitating the growth of larger high quality crystals.
- cyanydeez 4y agoEh, I'm gonna posit something other that what's proposed: that these articles are intended to raise someone's publishing record. I'd say there's 2 reasons one might pollute the datastream: 1. Obfuscate competitor's data queries 2. Use "approved" articles as a tool to trick regulators in a grander series of fraud.
- Isamu 4y ago>One final note: the "authors" of all these current 992 papers are from Chinese medical institutions, most of them appearing only once. If anyone got a raise or promotion based on their publication record off this stuff, what a waste of money that was. . . This is the result of mandatory publication requirements placed on the Chinese medical professionals. Gaming the system with paid fake publications is just another industry that popped up to meet this requirement.
- deleted 4y ago[deleted]
- zx8080 4y agoI'm not a specialist in the field, though it could be obvious for one, what makes criteria for paper to be fake one. There's no process described to check against some criteria. Except for weird generated wording. There should be some border between an obviously fake paper and obviously real one. Fake papers could be used by someone to remove and cancel a real papers together with them if no good criteria is used to separate them. Chinese author name or address does not seem to be a good one.
- opticfluorine 4y agoWhile pursuing my Ph.D. in chemistry, I was asked to peer review an inorganic chemistry publication in which the author attempted to fake crystallography data. In this case the telltale sign was that they left the hydrogen atoms in the structure - X-ray diffraction is unable to resolve the hydrogens, you need a more sophisticated technique like neutron diffraction for that. What it turned out they had done is optimize a predicted structure of their molecule using density functional theory (DFT), then draw it like a crystal structure would be displayed (a 3D plot with error ellipsoids at each atom, with probable bonds shown) and tried to pass it off as a true crystal structure. My advisor missed this when he reviewed it first - if you're reading quickly, you just see a crystal structure and accept it for what it is. So I wonder how many like this slip through the cracks every year. Apparently a lot, if the CCDC identified ca. 1000 of them.
- echelon 4y agoDoes this not immediately destroy one's scientific career and invalidate all past papers? It seems like it should. Maybe there should be a bounty on uncovering these? This shit has to stop. If publish or perish is going to continue to be a thing, maybe just switch to publishing negative results. It's not sexy, but it's valuable too.
- shishy 4y agoYes, they'd get retracted if caught and be a black mark / destroy a career if someone did something like this and it was proven they intentionally faked it. What often happens though is that the paper will get retracted but then the authors play hot potato in blaming different people for faking it and it turns into a whole mess where you don't always know (i.e. cannot prove) exactly who did the faking. "Someone else faked it and I missed it, just like all the reviewers!!"
- logifail 4y ago> If publish or perish is going to continue to be a thing, maybe just switch to publishing negative results. It's not sexy, but it's valuable too. If we are to be allowed to publish papers from negative results then I should go and dig out my PhD notes and get writing! Seriously, though, I started noticing the many broken incentives early on, after a explanation about "impact factor" from an older PhD student in our lab.
- stevenjgarner 4y agoReminiscent of "Two decades of Alzheimer’s research was based on deliberate fraud" (also published by science.org): https://news.ycombinator.com/item?id=32212719 https://news.ycombinator.com/item?id=32212719 https://news.ycombinator.com/item?id=32183302 https://news.ycombinator.com/item?id=32183302
- areoform 4y ago> One final note: the "authors" of all these current 992 papers are from Chinese medical institutions, most of them appearing only once. I’ve observed something sociologically fascinating about China. In multiple fields, gaming, research, academics etc, the proportion of the population likely to cheat seems to be higher in China. Examples include, https://www.theatlantic.com/education/archive/2016/03/how-sophisticated-test-scams-from-china-are-making-their-way-into-the-us/474474/ https://www.theatlantic.com/education/archive/2016/03/how-so... https://www.ign.com/articles/2018/02/16/99-of-pubgs-banned-cheaters-are-from-china https://www.ign.com/articles/2018/02/16/99-of-pubgs-banned-c... https://www.reuters.com/investigates/special-report/college-cheating-iowa/ https://www.reuters.com/investigates/special-report/college-... https://www.nature.com/articles/d41586-021-02587-3 https://www.nature.com/articles/d41586-021-02587-3 There are cheating scandals everywhere, but, as an outsider, it seems to be somewhat more endemic in China. The anomaly begs the question, why. Being born in China doesn’t radically wire your brain in a different way. People seem to cheat everywhere, but more people are more likely to cheat here, in this specific environment, why is that? What’s causing them to adopt this behavior as an acceptable strategy? I can’t seem to find any interesting research on the topic beyond idle speculation. Does anyone know of anyone investigating this? Note - this comment is not meant to be denigrating nor a judgement, but an observation and a question. The question begs a deeper attempt to ascertain a) if it’s true and b) the factors driving it.
- naniwaduni 4y agoCheating on this scale doesn't (usually) happen because a thousand people independently come up with this idea. Something about this environment makes it possible for prolific cheaters to scale farther than they do elsewhere. There's a deep dive that could be done here, but at a high level, it comes out to: there's money in it, incentive structures drive money here. Follow the money.
- blueblisters 4y agoIf your peers in online classes are cheating and you’re not, you’re at a material disadvantage when it comes to grading. Unless the teacher decides to start reporting your peers for academic integrity violations [1]. Same goes for academia I suppose. When incentives for academia are aligned towards publishing, and if there is minimal or no enforcement of cheating at an organizational level, you’re at a disadvantage if you don’t cheat. I don’t think Chinese academic institutions have robust academic integrity and enforcement policies and unless that changes, you’re likely to see Chinese academics stuck in a Nash Equilibrium. [1] https://news.ycombinator.com/item?id=31544634 https://news.ycombinator.com/item?id=31544634
- throwawaymaths 4y agoI remember in grad school a principal investigator that was notorious for driving his grad students and postdocs hard: he had set up a cot for them to sleep on in the office, if the bioreactors we're turning making protein he would ask wtf was going on (got to keep the pipeline filled) Anyways they reported a structure of a very important protein, the pump involved in exporting antibiotics from a bacterium. But none of the data made sense, there were known mutations that changed activity that were in strange places in the molecule. He chalked it up to "allosteric interactions". The problem with crystallography is that we can't directly measure the phases of the diffraction pattern (we can measure the intensities) and as anyone who does Fourier transforms knows, the phases contain more information than the intensities. So we typically bootstrap a guess of the phases using a similar protein, then calculate a rough structure, then assign more detailed locations for specific atoms based off of chemical constrainst, then recalculate phases of the model, then apply these fake phases to the known intensities to get a refined electron density, and so on iteratively. The risk is you can think your shit smells like roses, and use math to support your claim . Anyways someone didn't bite the bs, and actually redid all of the phases using three orthogonal methods (xenon soak, gold soak, selenomet) and showed that three transmembrane helices were totally misassigned. The original pi wrote an apology, chalking it up to his python script he'd written hastily flipped the signs of some of the rows. This is bullshit. I cannot imagine how flipping some of the signs could have resulted in this error. What is more likely is that the PI bootstrapped with a premature model of the protein, that made the threading errors, where he threaded the sequence through the electron density completely wrong, as a guess, to beat competitors to the punch. Anyways the pi, Geoffrey Chang, was never called out on this bullshit or his toxic workplace. He's still a professor in academia, at a highly ranked institution.
- opticfluorine 4y agoThat's unfortunately all too common of a story. And with the way peer review works - where the leaders of any niche topic are the ones who will be asked to peer review articles in the same area - the system makes it very easy for an established professor to shoot down dissenting voices. Now, sure, if you can prove that there was deliberate misconduct on the part of the PI, then you can go through channels and hopefully get an investigation opened. There was an article on HN recently (linked in another comment here) where this happened/is happening with Alzheimer's research. But it's often not so clear cut, as you've pointed out - you leave enough room for ambiguity, then "apologize" and retract the paper. There's no (significant) negative consequences for the retraction if you're already an established leader of your field (and you can still use your influence over the peer review process to shape the field to continue favoring your research). Meanwhile, the accuser is all but guaranteed to be blacklisted from their field for the same reasons - and if they don't have tenure yet, then game over, hope you had a backup career in mind. The current incentives in academic research are broken. Sometimes I wonder if the tenure system is partly to blame - does it go too far in creating these protected positions of power that can be abused? Then again, tenure exists for a very good reason - to protect dissenting voices by being pushed out by these same forces. It seems more and more however that tenure is no longer sufficient to protect against this (or maybe it never was), and we need broader reform of the peer review system in order to foster healthy and open discussion in the research community.
- gilleain 4y agoPrevious discussion : https://news.ycombinator.com/item?id=32290497 https://news.ycombinator.com/item?id=32290497
- dang 4y agoThat one was posted later, while this one was (independently) picked by a mod to go in the second-chance pool (https://news.ycombinator.com/pool https://news.ycombinator.com/pool, explained at https://news.ycombinator.com/item?id=26998308 https://news.ycombinator.com/item?id=26998308), so it got a random placement on HN's front page. Probably the thread is interesting enough to deserve a merge, so we'll move the comments thence hither.
- naugtur 4y agoA friend of mine got his first programming job in 2010 as a programmer assistant of a physics professor who needed to automate the procedures of proving crystal structures from mass produced PhDs impossible using graph theory. He was finding so many fakes, mostly coming from Chinese PhD students he needed to write (and optimize) the software to disprove them at scale. These PhD papers were apparently the easiest to quickly edit from someone else and push past the uninterested reviewers.
- what-imright 4y agoSomeone did this with intent to prevent a discovery
- Gatsky 4y agoUnfortunately Chinese academic output is heading towards default ignore mode. What's the alternative? Sad for all the great scientists there. This sort of thing is absolute cancer for research productivity. Think about the long term effects it has on good honest people doing research, and the ability of those people to attract funding. Behind the scenes I imagine journals are finding it increasingly difficult to find people to review papers from inside China.