PeptoneLtd / nerfaxLinks
An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
☆17Updated last year
Alternatives and similar repositories for nerfax
Users that are interested in nerfax are comparing it to the libraries listed below
Sorting:
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- ☆36Updated 6 years ago
- 🔗 PyTorch implementation of the Parallelized Natural Extension Reference Frame algorithm☆19Updated 7 years ago
- Massively-Parallel Natural Extension of Reference Frame☆32Updated 2 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 5 months ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Neurally-derived Potts models for protein design, inspired by dTERMen☆14Updated 3 years ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆16Updated 3 weeks ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- JAX translation of boltz☆19Updated last month
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆80Updated 5 years ago
- Molecular mechanics systems and simulation data☆17Updated last year
- GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.☆40Updated 2 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated 2 years ago
- Reinforcement learning environments for drug discovery☆18Updated last year
- SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.☆24Updated last year
- Learning protein structure with a differentiable simulator☆27Updated 6 years ago
- Minimal AlphaFold☆54Updated last year
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Updated last year
- A pipeline to do virtual screening☆10Updated last year
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated 11 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆51Updated 6 months ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 5 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆24Updated last week
- SE(3)-equivariant point cloud networks for virtual screening☆22Updated 2 years ago
- PDNET: A fully open-source framework for deep learning protein real-valued distances☆36Updated 4 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago