zkysfls / 2024-sbdd-benchmarkLinks
☆12Updated last year
Alternatives and similar repositories for 2024-sbdd-benchmark
Users that are interested in 2024-sbdd-benchmark are comparing it to the libraries listed below
Sorting:
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆44Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- ☆12Updated last year
- Molecular Hypergraph Neural Network☆43Updated 6 months ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆34Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Updated 9 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Source code of MOLLEO☆53Updated 6 months ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆39Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- [ICML2025] The official implementation of "WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State…☆32Updated 7 months ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆47Updated 2 years ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆26Updated 2 months ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆22Updated 2 years ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆29Updated 3 months ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆45Updated last year
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆29Updated 6 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- Code for ICML 2024 paper "Learning to Predict Mutational Effects of Protein-Protein Interactions by Microenvironment-aware Hierarchical P…☆44Updated last year
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆43Updated 2 years ago
- [ICML2025] The official implementation of "PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models"☆32Updated 7 months ago
- Code for InstructBioMol, implementing the Nature Machine Intelligence paper "Advancing Biomolecular Understanding and Design Following Hu…☆28Updated 5 months ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆32Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- ☆27Updated 2 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆76Updated 2 years ago
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆106Updated 3 weeks ago
- NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents☆38Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆41Updated last year
- generative model for drug discovery☆64Updated 2 months ago