ngminhtri0394 / GEFALinks
Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction
☆22Updated 5 years ago
Alternatives and similar repositories for GEFA
Users that are interested in GEFA are comparing it to the libraries listed below
Sorting:
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆20Updated last year
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆16Updated last year
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- ☆33Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- generative model for drug discovery☆64Updated last month
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- coming soon☆28Updated 2 years ago
- ☆60Updated 3 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- An official implementation of Protein Representation Learning via Knowledge Enhanced Primary Structure Reasoning☆28Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆21Updated last year
- ☆11Updated 5 years ago
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- a method for CPI and DTA prediction☆11Updated 3 years ago
- ☆96Updated 6 months ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆45Updated last year
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- ☆34Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago