Amin Sagar
@aminsagar.bsky.social
Computational Bioloist working on large molecule drugs
Reposted by Amin Sagar
We found that there are many pitfalls with reproducibility and in particular ESM C out of the box _will not_ give you reproducible embeddings. A major problem if you don't pay attention to it. Fortunately there are easy fixes.
January 28, 2025 at 6:24 PM
We found that there are many pitfalls with reproducibility and in particular ESM C out of the box _will not_ give you reproducible embeddings. A major problem if you don't pay attention to it. Fortunately there are easy fixes.
Reposted by Amin Sagar
New year, new
#compchem
program! I just uploaded a video on how to install and run a molecular dynamics simulation with XTB from
@grimmelab.bsky.social
Please help me share!
#chemsky
#science
#chemistry
youtu.be/vty_N3ctv7E?...
#compchem
program! I just uploaded a video on how to install and run a molecular dynamics simulation with XTB from
@grimmelab.bsky.social
Please help me share!
#chemsky
#science
#chemistry
youtu.be/vty_N3ctv7E?...
How to download and install XTB (eXtended Tight Binding) program and perform molecular dynamics
YouTube video by nicolas N
youtu.be
January 4, 2025 at 1:59 AM
New year, new
#compchem
program! I just uploaded a video on how to install and run a molecular dynamics simulation with XTB from
@grimmelab.bsky.social
Please help me share!
#chemsky
#science
#chemistry
youtu.be/vty_N3ctv7E?...
#compchem
program! I just uploaded a video on how to install and run a molecular dynamics simulation with XTB from
@grimmelab.bsky.social
Please help me share!
#chemsky
#science
#chemistry
youtu.be/vty_N3ctv7E?...