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Add cross-validation support

enhancementNew feature or requestNew feature or request

Status: Open.

#44 In heid-lab/chemtorch;

· anna-charlotte opened on Nov 20, 2025

Centralize logging for uniform CLI output

enhancementNew feature or requestNew feature or request

Status: Open.

Task

#12 In heid-lab/chemtorch;

· tonyzamyatin opened on Aug 4, 2025

·  

v0.1.0

Add support for interpolation from parallel config branches

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#11 In heid-lab/chemtorch;

· tonyzamyatin opened on Aug 1, 2025

Automatically Download Supported Dataset From Heid Lab GitHub

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#10 In heid-lab/chemtorch;

· tonyzamyatin opened on Jul 23, 2025

Add disc cache for precomputed representation objects

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#9 In heid-lab/chemtorch;

· tonyzamyatin opened on Jul 23, 2025

·  

v0.1.0

Add embed() Method to GNN Models

enhancementNew feature or requestNew feature or request

Status: Open.

#8 In heid-lab/chemtorch;

· tonyzamyatin opened on Jul 23, 2025

Add Wrapper for Uncertainty Estimation

enhancementNew feature or requestNew feature or request

Status: Open.

#7 In heid-lab/chemtorch;

· tonyzamyatin opened on Jul 23, 2025

Implement Runtime Argument Passing without Config Update

enhancementNew feature or requestNew feature or request

Status: Open.

#6 In heid-lab/chemtorch;

· tonyzamyatin opened on Jul 23, 2025