Connor W. Coley
11 papers · 2022–2025 · 3 venues · across top CS/AI venues
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π Interdisciplinary Bridge Β· Bronze π Conference Polyglot Β· Bronze πΊοΈ Taxonomy Completionist (18) π£ Hot Topic Early Bird π Triple Crown
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Keywords
graph neural network
(4)
diffusion model
(2)
molecular generation
(2)
drug design
(2)
molecular graph
(2)
generative model
(2)
synthesis planning
(2)
markov decision process
(2)
program synthesis
(1)
transformer
(1)
variational inference
(1)
molecular representation
(1)
gradient-based optimization
(1)
evolutionary algorithm
(1)
chemical reaction
(1)
pretraining
(1)
molecular design
(1)
retrieval-augmented generation
(1)
markov chain monte carlo
(1)
ensemble learning
(1)
Papers
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
ICML 2025
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning
ICML 2025
Procedural Synthesis of Synthesizable Molecules
ICLR 2025
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
ICLR 2025
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search
NeurIPS 2024
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
ICLR 2024
Projecting Molecules into Synthesizable Chemical Spaces
ICML 2024
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design
ICLR 2023
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
ICLR 2022
Differentiable Scaffolding Tree for Molecule Optimization
ICLR 2022
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
ICLR 2022