activity
20162026
most citedMolecular Graph Convolutions: Moving Beyond Fingerprints

1.7k citations · 2k across the 7 of their papers we have counts for

collaborators

8 papers

stat.AP2026

Observational constraints on net radiative forcing confirm aviation contrail warming

Aaron Sonabend-W, Scott Geraedts, Nita Goyal +3

Contrail cirrus represents a critical component of aviation's non-CO2 climate impact, but its net radiative forcing, the balance between longwave warming and shortwave cooling, rem…

physics.ao-ph2026

Efficacy of Scalable Airline-led Contrail Avoidance

Tharun Sankar, Thomas Dean, Tristan Abbott +14

Contrails account for a large portion of aviation's contribution to anthropogenic climate change. Navigational contrail avoidance is a promising solution to mitigate the warming ca…

physics.ao-ph2023★ 3 cited

A scalable system to measure contrail formation on a per-flight basis

Scott Geraedts, Erica Brand, Thomas R. Dean +12

Persistent contrails make up a large fraction of aviation's contribution to global warming. We describe a scalable, automated detection and matching (ADM) system to determine from…

cs.CV2023★ 20 cited

OpenContrails: Benchmarking Contrail Detection on GOES-16 ABI

Joe Yue-Hei Ng, Kevin McCloskey, Jian Cui +6

Contrails (condensation trails) are line-shaped ice clouds caused by aircraft and are likely the largest contributor of aviation-induced climate change. Contrail avoidance is poten…

cond-mat.mtrl-sci2020★ 2 cited

Dataset of Random Relaxations for Crystal Structure Search of Li-Si System

Gowoon Cheon, Lusann Yang, Kevin McCloskey +2

Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials fro…

q-bio.QM2020★ 167 cited

Machine learning on DNA-encoded libraries: A new paradigm for hit-finding

Kevin McCloskey, Eric A. Sigel, Steven Kearnes +16

DNA-encoded small molecule libraries (DELs) have enabled discovery of novel inhibitors for many distinct protein targets of therapeutic value through screening of libraries with up…

cs.LG2018★ 126 cited

Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry

Kevin McCloskey, Ankur Taly, Federico Monti +2

Deep neural networks have achieved state of the art accuracy at classifying molecules with respect to whether they bind to specific protein targets. A key breakthrough would occur…

stat.ML2016★ 1.7k cited

Molecular Graph Convolutions: Moving Beyond Fingerprints

Steven Kearnes, Kevin McCloskey, Marc Berndl +2

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representati…