128 citations · 147 across the 17 of their papers we have counts for
21 papers
GFlowState: Visualizing the Training of Generative Flow Networks Beyond the Reward
Florian Holeczek, Andreas Hinterreiter, Alex Hernandez-Garcia +2
We present GFlowState, a visual analytics system designed to illuminate the training process of Generative Flow Networks (GFlowNets or GFNs). GFlowNets are a probabilistic framewor…
The implicated scientist: on the role of AI researchers in the development of weapons systems
Alexandra Volokhova, Alex Hernandez-Garcia
Artificial intelligence (AI) technologies are increasingly used in modern weapons systems. Notably, these systems have recently been involved in mass killings and destruction at sc…
A Comparative Study of Molecular Dynamics Approaches for Simulating Ionic Conductivity in Solid Lithium Electrolytes
Dounia Shaaban Kabakibo, Félix Therrien, Yoshua Bengio +4
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD)…
Synthesizable Molecular Generation via Soft-constrained GFlowNets with Rich Chemical Priors
Hyeonah Kim, Minsu Kim, Celine Roget +5
The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in pract…
LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
Siddharth Betala, Samuel P. Gleason, Ali Ramlaoui +12
Generative machine learning (ML) models hold great promise for accelerating materials discovery through the inverse design of inorganic crystals, enabling an unprecedented explorat…
Adsorption energies are necessary but not sufficient to identify good catalysts
Shahana Chatterjee, Alexander Davis, Lena Podina +7
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. I…