1 code implementation • 4 Mar 2025 • Marta Skreta, Tara Akhound-Sadegh, Viktor Ohanesian, Roberto Bondesan, Alán Aspuru-Guzik, Arnaud Doucet, Rob Brekelmans, Alexander Tong, Kirill Neklyudov
While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e. g. for composing multiple pretrained models.
no code implementations • 14 Jan 2025 • Kusha Sareen, Daniel Levy, Arnab Kumar Mondal, Sékou-Oumar Kaba, Tara Akhound-Sadegh, Siamak Ravanbakhsh
Generative modeling of symmetric densities has a range of applications in AI for science, from drug discovery to physics simulations.
no code implementations • 2 Oct 2024 • Vineet Jain, Tara Akhound-Sadegh, Siamak Ravanbakhsh
Energy-based policies offer a flexible framework for modeling complex, multimodal behaviors in reinforcement learning (RL).
1 code implementation • 30 May 2024 • Guillaume Huguet, James Vuckovic, Kilian Fatras, Eric Thibodeau-Laufer, Pablo Lemos, Riashat Islam, Cheng-Hao Liu, Jarrid Rector-Brooks, Tara Akhound-Sadegh, Michael Bronstein, Alexander Tong, Avishek Joey Bose
Proteins are essential for almost all biological processes and derive their diverse functions from complex 3D structures, which are in turn determined by their amino acid sequences.
1 code implementation • 9 Feb 2024 • Tara Akhound-Sadegh, Jarrid Rector-Brooks, Avishek Joey Bose, Sarthak Mittal, Pablo Lemos, Cheng-Hao Liu, Marcin Sendera, Siamak Ravanbakhsh, Gauthier Gidel, Yoshua Bengio, Nikolay Malkin, Alexander Tong
Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-body systems, is a foundational problem in science.
no code implementations • 7 Nov 2023 • Tara Akhound-Sadegh, Laurence Perreault-Levasseur, Johannes Brandstetter, Max Welling, Siamak Ravanbakhsh
Symmetries have been leveraged to improve the generalization of neural networks through different mechanisms from data augmentation to equivariant architectures.
1 code implementation • 3 Oct 2023 • Avishek Joey Bose, Tara Akhound-Sadegh, Guillaume Huguet, Kilian Fatras, Jarrid Rector-Brooks, Cheng-Hao Liu, Andrei Cristian Nica, Maksym Korablyov, Michael Bronstein, Alexander Tong
The computational design of novel protein structures has the potential to impact numerous scientific disciplines greatly.