MinkaiXu / AliDiff
NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
☆11Updated this week
Related projects ⓘ
Alternatives and complementary repositories for AliDiff
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆24Updated 5 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆46Updated last year
- InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery☆41Updated 3 weeks ago
- ☆19Updated 2 years ago
- Papers about Molecular Machine Learning (MoML) given its human language textual description☆69Updated 3 months ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆30Updated 8 months ago
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆52Updated 8 months ago
- ☆13Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆25Updated 5 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆40Updated last year
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆30Updated last year
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆21Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆28Updated 6 months ago
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆15Updated last week
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 7 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆28Updated 2 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆32Updated 6 months ago
- [ACL 2024] ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. by Zhiyuan Liu*, Yaoru…☆14Updated 2 months ago
- Code implementation for paper "Can Large Language Models Empower Molecular Property Prediction?"☆38Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- ☆41Updated 7 months ago
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆18Updated 9 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆39Updated last year
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆60Updated last year
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆15Updated 7 months ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆20Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆102Updated last year
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆35Updated 2 months ago
- ☆17Updated last month