SXKDZ / MARCEL
[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
☆42Updated last year
Alternatives and similar repositories for MARCEL:
Users that are interested in MARCEL are comparing it to the libraries listed below
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated 11 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 11 months ago
- Triplet Graph Transformer☆41Updated 9 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆24Updated 4 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆89Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆35Updated 6 months ago
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆19Updated 4 months ago
- ☆13Updated 2 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated 10 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆41Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆46Updated 8 months ago
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆53Updated last month
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆21Updated 5 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆25Updated 2 months ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆23Updated 3 months ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆37Updated 6 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 9 months ago
- ☆56Updated 3 months ago
- generative model for drug discovery☆59Updated last year
- ☆16Updated 8 months ago
- Molecular Hypergraph Neural Network☆34Updated 7 months ago
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆25Updated last year
- ☆51Updated 2 years ago
- ☆21Updated 2 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆33Updated last year
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆29Updated last year