ur-whitelab / maxentLinks
MaxEnt code for fitting simulation outcomes/statistical models to observations
☆16Updated 3 years ago
Alternatives and similar repositories for maxent
Users that are interested in maxent are comparing it to the libraries listed below
Sorting:
- Run OpenMM with forces provided by any Python program☆36Updated 7 months ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 4 months ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated 9 months ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated last year
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Updated last year
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Molecular mechanics systems and simulation data☆17Updated last year
- Implementation of methods to sample from Boltzmann distributions☆20Updated 2 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated 2 months ago
- Reinforcement learning environments for drug discovery☆18Updated 11 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆15Updated this week
- Normal Mode Analysis for Macromolecules☆18Updated 8 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆26Updated 3 weeks ago
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆17Updated last month
- Get access to our MD data files.☆29Updated last year
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Updated last year
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Differentiable Pairing using Alignment-based Language Models☆23Updated last year
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- ☆10Updated last year
- Machine learning for molecular dynamics☆13Updated 7 months ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆15Updated last year
- Deep Supervised Graph Partitioning Model☆14Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- ☆31Updated 2 years ago
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆21Updated last month