deepmodeling/Uni-Mol

Issues

• 【BUG】can't find '__main__' module in '/root/lyd/unimol/Prediction/scripts/./train_dataset'

  #311 opened 8 days ago by Carpdong
  7

• DEMO code for extracting features using UNIMOL2

  #284 opened 3 months ago by pansanity666
  2

• How to implement a simple inference?

  #287 opened 2 months ago by 18930215187
  3

• 使用Grad-CAM神经网络可视化技术，对微调的Unimol模型预测HOMO能级进行可视化分析，请问这一想法是否合理

  #308 opened 16 days ago by jianing1997
  1

• 微调之后的模型，用来预测HOMO能级，在边界出现预测值不变的情况

  #303 opened a month ago by jianing1997
  4

• 【BUG】Uni-Mol Molecular Property Prediction

  #301 opened 25 days ago by Self-333
  27

• 无法生成3D构象

  #305 opened a month ago by sunyrain
  1

• About finetuning the Uni-Mol2 via unimol_tools

  #302 opened a month ago by sunset222
  1

• 问题请教

  #300 opened a month ago by buyudaren3
  2

• 微信二维码过期了

  #296 opened a month ago by Karson-York
  2

• classification

  #293 opened 2 months ago by alanianeselli
  1

• Use pre-split data in UniMol Tools

  #292 opened 2 months ago by am2145
  2

• Integrating Uni-Mol2 with unimol_tools

  #285 opened 2 months ago by YikunHan42
  4

• Ligand Preparation / Result Issue with Docking V2

  #225 opened 8 months ago by denizkavi
  4

• 跑通

  #289 opened 2 months ago by Self-333
  10

• How to reimplement with other molecular feature

  #286 opened 3 months ago by legendzzy
  3

• UniMol2 to fine-tune and inference in the regression(property predict)

  #282 opened 3 months ago by chengfengke
  1

• 用unimol+模型 inference出的pos_pred取同一个id的均值吗？

  #269 opened 4 months ago by chenkk717
  8

• unimpl_tools issue about “molecule property prediction”

  #242 opened 7 months ago by Golden-proteogenomics
  8

• UniMol Docking v2 on PoseBusters quality checks

  #281 opened 3 months ago by liyue9129
  0

• 交叉熵损失

  #278 opened 3 months ago by lmqfly
  0

• Retraining Saved Models in a Self-Training Setting

  #277 opened 3 months ago by YikunHan42
  2

• poses in sdf missing end of file and protonation

  #276 opened 3 months ago by CLG68
  0

• Problem reproducing molecule conformation generation results using UniMol

  #263 opened 4 months ago by oopstom
  4

• Freezing layers for molecule architecture

  #275 opened 4 months ago by YikunHan42
  2

• Cannot reproduce the UniMol: Molecular Conformation Generation result

  #273 opened 4 months ago by tewiSong
  8

• UNI-Dock2 question

  #274 opened 4 months ago by abiotik
  1

• multi-label classification下split_method如何使用stratified

  #271 opened 4 months ago by YikunHan42
  4

• Unrecognized atom type

  #255 opened 5 months ago by CLG68
  9

• Uni-Mol2 Code

  #272 opened 4 months ago by YikunHan42
  2

• 口袋模型预训练时用到的是哪种pocket pdb？

  #270 opened 4 months ago by ai4protein
  1

• demo.sh doesn't make pkl file

  #256 opened 5 months ago by min0210
  2

• Question about padding in molecule collation/batching

  #218 opened 4 months ago by FarzanT
  1

• Trying Uni-Mol tools tutorial on molecule and atoms level representation: Failed to generate (3D) conformers

  #265 opened 4 months ago by zt10001
  2

• Unimol Docking V2 strange result on posebuster set

  #261 opened 5 months ago by simmed00
  5

• Uni-Mol numpy version

  #262 opened 5 months ago by favor2021
  3

• Question Regarding Data Preprocessing for train.lmdb and valid.lmdb from MOAD in docking_v2 Directory

  #259 opened 5 months ago by iceissey
  1

• Do you use cpu only for Inference in uni-mol dockingv2

  #257 opened 5 months ago by min0210
  2

• docking.py error

  #248 opened 6 months ago by Golden-proteogenomics
  3

• pocket representations have different dimensions for pair_repr

  #234 opened 7 months ago by yk-sun
  9

• 您好，请问可以提供原始口袋的pdb文件吗

  #235 opened 7 months ago by lmqfly
  3

• instructions/examples

  #226 opened 7 months ago by CLG68
  1

• problems running demo files

  #236 opened 7 months ago by CLG68
  5

• Different type of inputs by using UniMolRepr to generate embeddings.

  #217 opened 7 months ago by WzWang-2000
  2

• --steric_clash_fix does not work correctly

  #230 opened 7 months ago by alkosh1
  4

• 内存泄漏

  #227 opened 7 months ago by zhuhui-in
  7

• Error with installation of Uni-Mol tools

  #220 opened 8 months ago by dgg95223
  4

• pad fixing for unimol and docking pose

  #215 opened 9 months ago by nbrosse
  9

• Which Approach is recommended for Fine-Tuning Molecular Property Prediction

  #216 opened 9 months ago by ASIWU
  1

• Inclusion of additional input features

  #213 opened 9 months ago by Rhys-McAlister
  1