Ecosyste.ms: Issues

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GitHub / microsoft/AI2BMD issues and pull requests

#55 - What is the helpmelib script?

Issue - State: open - Opened by arantir123 9 days ago - 1 comment

#53 - MD molecules and proteins?

Issue - State: open - Opened by 2735930846 19 days ago

#52 - Could you kindly provide the download link for the .tar image file?

Issue - State: open - Opened by keisey88 21 days ago - 1 comment

#50 - Indexerror

Issue - State: open - Opened by Liuyang9529 25 days ago - 2 comments

#49 - Dockerfile access

Issue - State: closed - Opened by truatpasteurdotfr 26 days ago - 1 comment

#45 - Could AI2BMD simulate Protein-Protein complex?

Issue - State: closed - Opened by JIBSN about 1 month ago - 1 comment

#44 - Could AI2BMD simulate a protonation process?

Issue - State: closed - Opened by luojc712 about 2 months ago - 2 comments

#43 - Non-Docker Version

Issue - State: closed - Opened by shakespearemorton about 2 months ago - 1 comment

#42 - [Dataset Structure] Atom Level

Issue - State: closed - Opened by HaokaiHong about 2 months ago - 2 comments

#39 - [Errno 32] Broken pipe

Issue - State: closed - Opened by Lyueyang2020 about 2 months ago - 1 comment

#39 - [Errno 32] Broken pipe

Issue - State: closed - Opened by Lyueyang2020 about 2 months ago - 1 comment

#37 - How do I change the src/AIMD/preprocess.py file and make it run successfully?

Issue - State: closed - Opened by Lyueyang2020 about 2 months ago - 1 comment

#36 - Can it be installed using conda?

Issue - State: closed - Opened by XIANZHE-LI about 2 months ago - 1 comment

#35 - Is there an online discussion group on WeChat or QQ for AI2BMD?

Issue - State: open - Opened by Crx123456 about 2 months ago - 3 comments

#34 - Can I use this software to simulate graphene?

Issue - State: closed - Opened by sssun826804236 2 months ago - 2 comments

#33 - Will you release the pretrained model on PCQM4Mv2?

Issue - State: closed - Opened by chengfengke 2 months ago - 2 comments

#32 - Saving only protein trajectory

Issue - State: closed - Opened by viplovearora 2 months ago - 1 comment

#31 - 'Broken pipe' and error out after 300ps of production run

Issue - State: closed - Opened by Ruibin-Liu 2 months ago - 2 comments

#30 - Could you please provide an example of Drug Prediction ?

Issue - State: closed - Opened by TH1052638958 2 months ago - 1 comment

#29 - Protein File Preparation and Misaligned

Issue - State: closed - Opened by DaHenz 2 months ago - 5 comments

#27 - Simulation pause at about 80-100 step for chignolin

Issue - State: closed - Opened by Frank-LIU-520 2 months ago - 5 comments

#26 - Pre-equilibration stage is extremely slow

Issue - State: closed - Opened by zhachao2010 2 months ago - 3 comments

#25 - [Errno 32] Broken pipe, while trying to run chignolin demo

Issue - State: closed - Opened by AugMark 2 months ago - 5 comments

#24 - singularity

Issue - State: closed - Opened by gaoxiangcao 2 months ago - 3 comments

#23 - Provide environment file or docker container to install and run ViSNet?

Issue - State: closed - Opened by sarmaier 3 months ago - 2 comments

#22 - README: `pip` won't allow installing `pytorch-lightning==1.8.0`

Pull Request - State: closed - Opened by nicoladmSB 3 months ago - 1 comment

#21 - protein with ligand

Issue - State: closed - Opened by Jinhui-Feng 3 months ago - 1 comment

#20 - Can this program be run without Docker in a non-root user environment?

Issue - State: closed - Opened by CellLz 3 months ago - 1 comment

#19 - Question about how to train the machine learning potential for AI2BMD

Issue - State: closed - Opened by zengdashi 3 months ago - 4 comments

#16 - IndexError: list index out of range

Issue - State: closed - Opened by tony9664 3 months ago - 2 comments

#16 - IndexError: list index out of range

Issue - State: closed - Opened by tony9664 3 months ago - 2 comments

#15 - Conda installation

Issue - State: closed - Opened by LiuSantu123 3 months ago - 1 comment

#15 - Conda installation

Issue - State: closed - Opened by LiuSantu123 3 months ago - 1 comment

#14 - NMR Hydrogen Coupling

Issue - State: closed - Opened by SongXia-NYU 3 months ago - 1 comment

#14 - NMR Hydrogen Coupling

Issue - State: closed - Opened by SongXia-NYU 3 months ago - 1 comment

#13 - ai2bmd demo

Issue - State: closed - Opened by ElwynWang 3 months ago

#13 - ai2bmd demo

Issue - State: closed - Opened by ElwynWang 3 months ago

#11 - train process issue

Issue - State: closed - Opened by lingcon01 3 months ago - 1 comment

#11 - train process issue

Issue - State: closed - Opened by lingcon01 3 months ago - 1 comment

#10 - Geoformer-S Architecture

Issue - State: open - Opened by Yusei-Ito 5 months ago

#9 - failed to build an environment to run the geoformer model

Issue - State: closed - Opened by LengyanReader 12 months ago - 1 comment

#8 - Results Reproduction

Issue - State: closed - Opened by ShihaoShao-GH about 1 year ago - 3 comments

#7 - About pretrained models

Issue - State: closed - Opened by Guackkk about 1 year ago - 3 comments

#5 - Adding Microsoft SECURITY.MD

Pull Request - State: closed - Opened by microsoft-github-policy-service[bot] over 1 year ago

#4 - this repo contains the MD17 and MD22 training details?

Issue - State: closed - Opened by Eipgen over 1 year ago - 2 comments

#3 - Retrain teacher model of Pretrained 3D ViSNet

Issue - State: closed - Opened by CValse almost 2 years ago - 4 comments

#2 - The performance of Pretrained-3D-ViSNet

Issue - State: closed - Opened by PierreHao about 2 years ago - 5 comments

#1 - Create codeql-scan.yml

Pull Request - State: closed - Opened by ElwynWang about 2 years ago