ibm-research/trajcast.models-arxiv2025
https://huggingface.co/ibm-research/trajcast.models-arxiv2025This 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,…
Sourced from
- HuggingFace — ibm-research/trajcast.models-arxiv2025
Related resources
ibm-research/materials.pos-egnn
by ibm-research# 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.
himasai9712/smiles2odor-pom-gnn
by himasai9712Predict olfactory descriptors from SMILES strings. A GINE-based graph neural network trained on the Leffingwell PMP dataset, reproducing the Principal Odor Map (POM) approach.
State-of-the-Art Geometric GNN for Predicting Molecular Properties
Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.
Another list focuses on Python stuff related to Chemistry.
Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)