torchdrug
Category: chemistry-and-drug-discovery · License: Apache-2.0 license · Version: 1.2
Tags: drug discovery, molecular graphs, molecule generation, retrosynthesis, deep learning
When to use it
Build and troubleshoot TorchDrug 0.2.1 workflows for molecular graphs, property prediction, self-supervised pretraining, molecule generation, retrosynthesis, protein representation learning, and knowledge graph reasoning. Use when code imports torchdrug or needs its datasets, models, tasks, or Engine.Example requests
Ask your agent in plain language, for example:- “How do I fine-tune a GIN on BBBP with torchdrug?”
- “I’m on Python 3.11 with torch 2.2 and
import torchdrugfails with an error about torch_scatter (undefined symbol / no module named torch_scatter). My script train_clintox.py uses datasets.ClinTox, models.GIN and core.Engine. How do I fix it?” - “I have a set of ~50k USPTO reaction records and want to train a model that proposes the precursor molecules for a target product, then evaluate top-k accuracy. What pipeline should I set up?”
Install
/plugin marketplace add KalarisLabs/research-agent-skills and install the whole chemistry-and-drug-discovery category with /plugin install chemistry-and-drug-discovery@research-agent-skills.