MoLRSI: A Recursive Self-Improving AI agent for Molecular Discovery
1 version
KS
Kunyang Sun
cs.LGDrug Discoveryphysics.bio-phcs.AIphysics.chem-phDrug DesignLarge Language ModelsProteinsq-bio.BMantimicrobial resistance
On Valency
published · living versionsPreprints & journals
23 papers in the corpus · 2021–2026A curated benchmark for cofolding models on kinase conformational states.
1 citation
CAFE: A Co-folding Approach for Fragment Exploration of Allosteric and Cryptic Binding Sites.
4 citations
Competing effects modulate the rate of poly(A) RNA deadenylation in a biomolecular condensate.
0 citations
Towards Diverse Scientific Hypothesis Search with Large Language Models
0 citations
SmileyLlama: modifying large language models for directed chemical space exploration.
6 citations
LinkLlama: Enabling Large Language Model for Chemically Reasonable Linker Design.
0 citations
KinConfBench: A Curated Benchmark for Cofolding Models on Kinase Conformational States.
1 citation
DrugPlayGround: Benchmarking Large Language Models and Embeddings for Drug Discovery.
0 citations
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.
17 citations
DrugPlayGround: Benchmarking Large Language Models and Embeddings for Drug Discovery
0 citations
More Accurate Binding Affinity Prediction Using Protein Homology and Ligand-Based Transfer Learning.
1 citation
Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction.
26 citations
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents
1 citation
AlphaFlex: Ensembles of the human proteome representing disordered regions.
4 citations
SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models.
18 citations
Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction.
1 citation
More Accurate Binding Free Energy Prediction Using Protein Homology and Ligand-Based Transfer Learning
0 citations
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction Tasks.
25 citations
Chiral edge waves in a dance-based human topological insulator.
4 citations
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.
6 citations
Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction.
22 citations
Multifactor Quality and Safety Analysis of Antimicrobial Drugs Sold by Online Pharmacies That Do Not Require a Prescription: Multiphase Observational, Content Analysis, and Product Evaluation Study.
17 citations
LIMO: Latent Inceptionism for Targeted Molecule Generation.
18 citations
Profile built from the corpus for this byline.
Author records are still filling in while the Hub is in beta. If this is your page, you'll be able to claim it soon. Spot a mistake? Tell us.