13 papers
Irresponsible AI: big tech's influence on AI research and associated impacts
Alex Hernandez-Garcia, Alexandra Volokhova, Ezekiel Williams +2
The accelerated development, deployment and adoption of artificial intelligence systems has been fuelled by the increasing presence of big tech in the AI field. This trend has been…
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…
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)…
Crystal-GFN: sampling crystals with desirable properties and constraints
Mila AI4Science, :, Alex Hernandez-Garcia +11
The discovery of novel solid-state materials, such as electrocatalysts, super-ionic conductors, or photovoltaic materials, plays a critical role in addressing various global challe…