alxfgh / Large-Language-Models-in-Chemistry
Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction
☆59Updated last year
Alternatives and similar repositories for Large-Language-Models-in-Chemistry:
Users that are interested in Large-Language-Models-in-Chemistry are comparing it to the libraries listed below
- ☆47Updated 4 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆67Updated 11 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆90Updated 4 months ago
- Awesome De novo drugs design papers☆87Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆39Updated last year
- Papers about Structure-based Drug Design (SBDD)☆110Updated 4 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆50Updated 9 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆64Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 10 months ago
- 3D_Molecular_Generation☆87Updated 5 months ago
- pre-training BERT with molecular data☆43Updated 3 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆77Updated last month
- List of Geometric GNNs for 3D atomic systems☆105Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆59Updated 9 months ago
- ☆145Updated last year
- ☆64Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆90Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆40Updated 3 weeks ago
- ☆38Updated last year
- ALL Molecular ML papers from NeurIPS'24.☆56Updated 5 months ago
- Diffusion-based molecule conformer generation☆39Updated last year
- ☆53Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆41Updated 7 months ago
- A single model for all your molecular design tasks☆116Updated 4 months ago
- ☆55Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆82Updated 11 months ago
- ☆34Updated last month
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 3 years ago