conftrace_

drug discovery

119 papers

Explore in graph

Co-occurring keywords

graph neural network (3962) molecular generation (78) molecular representation (64) molecule generation (58) large language model (13587) contrastive learning (4032) diffusion model (3751) virtual screening (11) molecular property prediction (84) language model (4599)

Papers

A benchmark for prediction of transcriptomic responses to chemical perturbations across cell types NIPS 2024
Conditional Synthesis of 3D Molecules with Time Correction Sampler NIPS 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NIPS 2024
Generating Novel Leads for Drug Discovery Using LLMs with Logical Feedback AAAI 2024
ChatMol Copilot: An Agent for Molecular Modeling and Computation Powered by LLMs ACL 2024
Repurformer: Transformers for Repurposing-Aware Molecule Generation ACL 2024
On the Scalability of GNNs for Molecular Graphs NIPS 2024
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning NIPS 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets NIPS 2024
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models NIPS 2024
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization NIPS 2024
SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery IJCAI 2024
Efficient Correlated Subgraph Searches for AI-powered Drug Discovery IJCAI 2024
How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval NIPS 2024
Molecule Generation with Fragment Retrieval Augmentation NIPS 2024
MOTIVE: A Drug-Target Interaction Graph For Inductive Link Prediction NIPS 2024
DrugOOD: Out-of-Distribution Dataset Curator and Benchmark for AI-Aided Drug Discovery – a Focus on Affinity Prediction Problems with Noise Annotations AAAI 2023
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language ICML 2023
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D ICML 2023
Retrosynthesis Prediction with Local Template Retrieval AAAI 2023
Learning Chemical Rules of Retrosynthesis with Pre-training AAAI 2023
Modelling Cellular Perturbations with the Sparse Additive Mechanism Shift Variational Autoencoder NIPS 2023
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining ICML 2023
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations EMNLP 2023
Lo-Hi: Practical ML Drug Discovery Benchmark NIPS 2023