rmeli/gnina-torch issues and pull requests

#58 - Update CI

Pull Request - State: open - Opened by RMeli about 1 month ago
Labels: CI

#57 - LR scheduler mode=max -> mode=min

Pull Request - State: closed - Opened by KirillShmilovich about 1 month ago - 3 comments

#56 - * Error in `python': free(): invalid pointer: 0x00002aaaffba8c40 *

Issue - State: closed - Opened by KirillShmilovich about 1 year ago - 4 comments

#54 - gnina-torch

Issue - State: closed - Opened by MachineGUN001 about 1 year ago

#52 - How can I use model trained by gnina-torch to perform dock in gnina?

Issue - State: closed - Opened by RJ-Li over 1 year ago
Labels: question

#51 - Pytest error after install with mamba-forge

Issue - State: closed - Opened by SanFran-Me over 1 year ago - 2 comments
Labels: problem

#50 - Segmentation fault (core dumped)

Issue - State: closed - Opened by Kerro-junior over 1 year ago - 11 comments
Labels: problem

#49 - Update intro

Pull Request - State: closed - Opened by RMeli over 1 year ago
Labels: documentation

#48 - Fix random translation

Pull Request - State: closed - Opened by RMeli over 2 years ago - 1 comment
Labels: bug

#47 - Erroneous random translation

Issue - State: closed - Opened by RMeli over 2 years ago
Labels: bug

#45 - Guidance on preparing data for training from structures

Issue - State: closed - Opened by kirillshmilovich-insitro over 2 years ago
Labels: documentation, question

#44 - Add support for dense models and GNINA default model

Pull Request - State: closed - Opened by RMeli over 2 years ago - 2 comments
Labels: enhancement

#43 - Dense weights

Pull Request - State: closed - Opened by drewnutt over 2 years ago - 3 comments
Labels: enhancement, problem

#41 - Contents of configuration file

Issue - State: closed - Opened by kjogr12 over 2 years ago
Labels: documentation, question

#39 - Expose structures cache from CLI

Pull Request - State: closed - Opened by RMeli over 2 years ago - 1 comment
Labels: enhancement

#38 - Add ensemble of GNINA models

Pull Request - State: closed - Opened by RMeli over 2 years ago - 1 comment
Labels: enhancement

#37 - Rename package as gninatorch

Pull Request - State: closed - Opened by RMeli over 2 years ago - 1 comment
Labels: refactoring

#36 - Load pre-trained GNINA default2017 and default2018 models

Pull Request - State: closed - Opened by RMeli over 2 years ago - 1 comment
Labels: enhancement

#35 - Add functionality to use GNINA pre-trained models

Issue - State: closed - Opened by RMeli over 2 years ago
Labels: enhancement

#34 - PyTorch weights files for all GNINA built-in models

Pull Request - State: closed - Opened by drewnutt over 2 years ago - 2 comments
Labels: enhancement

#33 - Are pretrained models available?

Issue - State: closed - Opened by mattragoza over 2 years ago - 8 comments
Labels: enhancement, question

#32 - Use mamba in CI

Pull Request - State: closed - Opened by RMeli over 2 years ago - 2 comments
Labels: CI

#31 - Add MLFlow logger

Pull Request - State: closed - Opened by RMeli over 2 years ago - 1 comment
Labels: enhancement

#30 - Allow user to choose not to cache structures

Issue - State: closed - Opened by RMeli almost 3 years ago
Labels: enhancement

#29 - Fix model choices in training and inference

Pull Request - State: closed - Opened by RMeli almost 3 years ago - 1 comment
Labels: enhancement, problem

#28 - Inconsistent CLI arguments for model specification

Issue - State: closed - Opened by RMeli almost 3 years ago
Labels: enhancement, problem

#27 - Time

Pull Request - State: closed - Opened by RMeli almost 3 years ago - 1 comment
Labels: enhancement

#26 - Timings

Issue - State: closed - Opened by RMeli almost 3 years ago
Labels: enhancement

#25 - Store metrics during training and export final CSV file

Pull Request - State: closed - Opened by RMeli almost 3 years ago - 1 comment
Labels: enhancement

#24 - Update learning rate correctly and based on training loss

Pull Request - State: closed - Opened by RMeli almost 3 years ago - 1 comment
Labels: bug

#23 - Learning rate scheduler is called twice on both train and test losses

Issue - State: closed - Opened by RMeli almost 3 years ago
Labels: bug

#22 - Names of some output files are hard-coded

Issue - State: closed - Opened by RMeli almost 3 years ago
Labels: enhancement, problem

#21 - Default arguments logging is confusing

Issue - State: open - Opened by RMeli almost 3 years ago
Labels: enhancement, problem

#20 - Pose prediction with flexible residues

Pull Request - State: closed - Opened by RMeli almost 3 years ago - 1 comment
Labels: enhancement

#19 - Compile models and losses with TorchScript for training and inference

Pull Request - State: closed - Opened by RMeli about 3 years ago - 2 comments
Labels: problem

#18 - Remove weight initialisation from model init

Pull Request - State: closed - Opened by RMeli about 3 years ago - 1 comment
Labels: enhancement, problem

#17 - Common weights initialisation

Issue - State: closed - Opened by RMeli about 3 years ago
Labels: enhancement, problem

#16 - Add high-resolution models

Pull Request - State: closed - Opened by RMeli about 3 years ago - 2 comments
Labels: enhancement, problem

#15 - Allow file mapped GNINA typer

Issue - State: open - Opened by RMeli about 3 years ago
Labels: enhancement

#14 - Improve and fix affinity loss

Pull Request - State: closed - Opened by RMeli about 3 years ago - 2 comments
Labels: bug, enhancement

#13 - Move output transforms

Pull Request - State: closed - Opened by RMeli about 3 years ago - 1 comment
Labels: refactoring

#12 - Move tests outside of Python package

Pull Request - State: closed - Opened by RMeli about 3 years ago - 1 comment
Labels: enhancement, CI

#11 - Compile models to TorchScript

Pull Request - State: closed - Opened by RMeli about 3 years ago - 1 comment
Labels: enhancement

#10 - Automatic (dynamic) learning rate update on plateau of the loss function

Pull Request - State: closed - Opened by RMeli about 3 years ago - 1 comment
Labels: enhancement

#9 - Binding affinity prediction

Pull Request - State: closed - Opened by RMeli about 3 years ago - 3 comments
Labels: enhancement, problem

#8 - Expose additional parameters

Issue - State: closed - Opened by RMeli about 3 years ago
Labels: enhancement, problem

#7 - Use molgrid iteration schemes

Pull Request - State: closed - Opened by RMeli about 3 years ago - 1 comment
Labels: enhancement, problem