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> Source code, training scripts, and inference utilities for this model: > github.com/NVIDIA-BioNeMo/KERMT > (v2.0 branch / v2.0.0 release tag)

Predict olfactory descriptors from SMILES strings. A GINE-based graph neural network trained on the Leffingwell PMP dataset, reproducing the Principal Odor Map (POM) approach.

This repository comprises a collection of TrajCast models, a framework for forecasting molecular dynamics (MD) trajectories using autoregressive equivariant message-passing networks. Provided with a starting configuration comprising information about atom types, atomic positions, and velocities,…

State-of-the-Art Geometric GNN for Predicting Molecular Properties

# Position-based Equivariant Graph Neural Network (pos-egnn) This repository contains PyTorch model for loading and performing inference using the pos-egnn, a foundation model for Chemistry and Materials.