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Yutong Zhao proslijedio/la je Tweet
Got protein-ligand datasets? BindingDB now has over 1200 downloadable validation sets, each with a protein, at least one cocrystal structure, and a set of additional ligands forming a congeneric series, all with measured binding data. https://www.bindingdb.org/validation_sets/index.jsp …pic.twitter.com/QIxdr8hDsw
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Note that this isn’t *always* true: one still needs to do careful numerical analysis.
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random numerical oddities: we can drastically reduce the numerical error of (a-b)^2 by expanding into a*a-2a*b+b^2 However, if a and b are complex numbers this actually increases the error due to mixing of imaginary and real components.
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Coding is a meditative experience
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Exact gradients of approximate indirect functions of direct functions are more useful than exact gradients of the direct functions
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Nvidia plz stop crippling my double precision
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Hvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi
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Yutong Zhao proslijedio/la je Tweet
Use OpenMM in your work? Please help us support and sustain OpenMM by contributing a letter of support! DM me for instructions on how you can help. http://openmm.org
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fuck anaconda
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Don’t be afraid to work on hard problems. Instead, be afraid to work on problems that you don’t know if it’s hard.
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That feeling when half your time is spent doing a double precision square root
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Yutong Zhao proslijedio/la je Tweet
Interesting discussion on JVPs (Jacobian-vector products) used for forward differentiation vs. VJPs used for reverse differentiation in JAX, and the pushback / pullback views https://jax.readthedocs.io/en/latest/notebooks/autodiff_cookbook.html …
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Yutong Zhao proslijedio/la je Tweet
New blog post, with a bit of unsolicited advice for job seekers. “How (Not) to Get a Job in Science” https://practicalcheminformatics.blogspot.com/2020/01/how-to-not-get-job-in-science.html …
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Yutong Zhao proslijedio/la je Tweet
Ok, I got a pretty good port of these Maxwell equation figures into Python. Heavy use of JAX and
@matplotlib. I'll tidy up the code post it here later. https://twitter.com/matplotlib/status/1218691216797204485 …pic.twitter.com/qXcGOkibL5
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As I get older, I find myself less passionate about the tools I use/build but much more about the problems they solve. Granted, knowing how to use your tools well or build them when needed is still massively useful!
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Going back to the future!
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Anyone know of any tricks to make floating point multiplication reversible? Similar to how we can make integer arithmetic reversible with modular multiplicative inverses (for odd numbers etc)
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that feeling when your jvp is the same as your vjp
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Got autodiff skills? Apply to our just-opened ML specialist position:https://jobs.lever.co/relaytx/15cfe060-c534-4c99-9489-5c54377c6e44 …
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Anyone know of a high quality reversible random number generator?
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