jinhojsk515 / spmm
Multimodal learning for chemical domain, with SMILES and properties.
☆27Updated last week
Related projects: ⓘ
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆36Updated last month
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆37Updated 10 months ago
- [AAAI'24] DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization☆9Updated last month
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆9Updated 3 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆59Updated 4 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆40Updated last year
- ☆53Updated 3 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆84Updated last year
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆44Updated 10 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆31Updated last month
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆11Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆44Updated last week
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆59Updated last month
- The official implementation of the paper "MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Mo…☆10Updated last year
- ☆31Updated 2 years ago
- Fragment-based Molecular Expansion☆17Updated 8 months ago
- ☆89Updated last month
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆105Updated last month
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆19Updated last month
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆59Updated 5 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆24Updated 7 months ago
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆66Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆32Updated last week
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆56Updated last month
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆36Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated 7 months ago
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆50Updated 3 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆84Updated last month
- MDM☆43Updated 7 months ago