activity
20162026
most citedElectronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

13 citations · 26 across the 9 of their papers we have counts for

collaborators
Showing cs.LGShow all

5 papers · 1 filter

cs.LG2026

Amortising Bayesian Experimental Design for Sequential Information Gathering in LLMs

Jakob Hartmann, James Harvey, Jhonathan Navott +5

Large language models (LLMs) exhibit strong reasoning and world-knowledge capabilities, yet often struggle to gather information effectively across the multi-turn interactions requ…

cs.LG2026

Measuring Progress in Reasoning Toward Mathematical Discovery with Automatic Verification

Erik Y. Wang, Sumeet R. Motwani, James V. Roggeveen +9

Can AI make progress on important, unsolved mathematical problems? Large language models are now capable of sophisticated mathematical and scientific reasoning, but whether they ca…

cs.LG2024

MetaGFN: Exploring Distant Modes with Adapted Metadynamics for Continuous GFlowNets

Dominic Phillips, Flaviu Cipcigan

Generative Flow Networks (GFlowNets) are a class of generative models that sample objects in proportion to a specified reward function through a learned policy. They can be trained…

cs.LG2023★ 4 cited

Machine Guided Discovery of Novel Carbon Capture Solvents

James L. McDonagh, Benjamin H. Wunsch, Stamatia Zavitsanou +5

The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and e…

cs.LG2020

Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics

Payel Das, Tom Sercu, Kahini Wadhawan +12

De novo therapeutic design is challenged by a vast chemical repertoire and multiple constraints, e.g., high broad-spectrum potency and low toxicity. We propose CLaSS (Controlled La…