schwallergroup / gollumLinks
☆14Updated 2 months ago
Alternatives and similar repositories for gollum
Users that are interested in gollum are comparing it to the libraries listed below
Sorting:
- Probing the limitations of multimodal language models for chemistry and materials research☆17Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated 8 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Extract structure-functions from data using XAI and LLMs☆22Updated 5 months ago
- Run OpenMM with forces provided by any Python program☆36Updated 6 months ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 3 weeks ago
- Molecular mechanics systems and simulation data☆16Updated last year
- Multimodal aid for mining of chemical reactions from PDFs☆23Updated 2 weeks ago
- Hückel model + JAX☆12Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ChemPile project☆14Updated last month
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆16Updated 2 months ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆17Updated last week
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- ☆22Updated 5 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 4 months ago
- A light-weight PyTorch extension for equivariant deep learning☆16Updated 4 months ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- ☆14Updated last year
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆11Updated 11 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 6 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆14Updated 8 months ago
- ☆19Updated 2 years ago
- ☆41Updated 3 months ago