guanjq / confopt_officialLinks
The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
☆36Updated 3 years ago
Alternatives and similar repositories for confopt_official
Users that are interested in confopt_official are comparing it to the libraries listed below
Sorting:
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- coming soon☆28Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆49Updated 6 months ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆30Updated last year
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- ☆76Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- ☆31Updated 3 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- ☆93Updated 2 years ago
- The code for NeurIPS 2023 paper DSR☆13Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- ☆24Updated last year
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- Molecular Out-Of-Distribution☆39Updated 7 months ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆20Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 8 months ago
- ☆78Updated last year
- generative model for drug discovery☆64Updated 3 weeks ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 9 months ago
- ☆60Updated 3 years ago
- Neural relational inference for molecular dynamics simulations☆57Updated 2 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago