IBM / materialsLinks
Foundation Model for Materials - FM4M
☆284Updated last week
Alternatives and similar repositories for materials
Users that are interested in materials are comparing it to the libraries listed below
Sorting:
- ☆274Updated 3 months ago
- EPFL CH-457 "AI for chemistry"☆235Updated 9 months ago
- Torch-native, batchable, atomistic simulations.☆401Updated this week
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆288Updated 4 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆101Updated last year
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆84Updated 2 years ago
- Neural Network Force Field based on PyTorch☆284Updated 4 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆208Updated last week
- A Large Language Model of the CIF format for Crystal Structure Generation☆149Updated 4 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆197Updated 2 months ago
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- Training neural network potentials☆463Updated this week
- ☆257Updated last year
- Matbench: Benchmarks for materials science property prediction☆186Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Updated 4 months ago
- overview of datasets for ML in chemistry☆378Updated 3 months ago
- ☆283Updated last year
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆60Updated 3 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- Molecular dynamics simulations with an LLM agent☆225Updated 3 weeks ago
- A benchmark dataset for polymer informatics.☆85Updated 4 years ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆348Updated last week
- A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scient…☆89Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆200Updated 2 months ago
- molSimplify code☆209Updated this week
- A collection of QM data for training potential functions☆189Updated 11 months ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆456Updated last month
- Large language models to generate stable crystals.☆117Updated last year
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆305Updated 3 months ago