junxia97 / IFMLinks
[NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"
☆11Updated last year
Alternatives and similar repositories for IFM
Users that are interested in IFM are comparing it to the libraries listed below
Sorting:
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- ☆59Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆46Updated 10 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 10 months ago
- ☆27Updated 11 months ago
- ☆69Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- ☆64Updated 4 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆64Updated 11 months ago
- ☆64Updated last month
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- 3D_Molecular_Generation☆96Updated 7 months ago
- ☆49Updated 4 years ago
- ☆57Updated 2 years ago
- ☆18Updated 6 months ago
- ☆43Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆32Updated last year
- ☆25Updated last year
- Papers about Structure-based Drug Design (SBDD)☆118Updated 7 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆40Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆55Updated 6 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year
- ☆34Updated last year
- Neural relational inference for molecular dynamics simulations☆57Updated 2 years ago
- ☆55Updated 3 years ago