307 citations · 1.8k across the 219 of their papers we have counts for
226 papers
Defining and Generating Compositional Structure
Eric Elmoznino, Tejas Kasetty, Blaise Agüera y Arcas +2
Compositional structure is pervasive in nature and across scales: atoms combine into molecules, molecules into cells, and cells into organisms, while further compositional hierarch…
The Smart Buildings Challenge: Learning Foundation Models for Real-World Optimization at Scale
Judah Goldfeder, Ayush Rai, Philippe M. Wyder +11
Buildings cause nearly 40\% of carbon emissions in the US. Of total building emissions, HVAC systems are responsible for approximately 40-60\% and account for 15\% of global energy…
Mixture of GFlowNets
Omar G. Younis, Joseph D. Viviano, Chirayu Anant Haryan +3
Generative Flow Networks (GFlowNets) learn a policy that samples compositional objects in proportion to an unnormalized reward . This makes them useful wherever many diverse,…
Multi-Objective Amortized CDRH3 Sequence Sampling Diversifies Promising Antibody Candidates
Joseph D. Viviano, Almer van der Sloot, Quentin Fournier +3
Antibody therapeutics have transformed treatment across diverse therapeutic areas and have become central to modern medicine. While recent machine learning approaches aim to accele…
Bayesian Symbolic Regression with Entropic Reinforcement Learning
Oussama Boussif, Mohammed Mahfoud, Younesse Kaddar +6
Symbolic regression is the problem of finding an algebraic expression describing a stochastic dependence of a target variable on a set of inputs. Unlike forms of regression that fi…
Autoregressive Boltzmann Generators
Danyal Rehman, Charlie B. Tan, Yoshua Bengio +2
Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generato…
Adaptive Order Policies for Masked Diffusion
Jama Hussein Mohamud, Mohsin Hasan, Mirco Ravanelli +1
Masked diffusion models have seen great success in capturing data distributions over discrete sequences in domains such as text and proteins. These models generate data by iterativ…
Generative Recursive Reasoning
Junyeob Baek, Mingyu Jo, Minsu Kim +3
How should future neural reasoning systems implement extended computation? Recursive Reasoning Models (RRMs) offer a promising alternative to autoregressive sequence extension by p…
Language models recognize dropout and Gaussian noise applied to their activations
Damiano Fornasiere, Mirko Bronzi, Spencer Kitts +3
We provide evidence that language models can detect, localize and, to a degree, verbalize the difference between a-semantic perturbations applied to their activations. More precise…
Local Inconsistency Resolution: The Interplay between Attention and Control in Probabilistic Models
Oliver E. Richardson, Mandana Samiei, Mehran Shakerinava +4
We present a generic algorithm for learning and approximate inference with an intuitive epistemic interpretation: iteratively focus on a subset of the model and resolve inconsisten…
General Multimodal Protein Design Enables DNA-Encoding of Chemistry
Jarrid Rector-Brooks, Théophile Lambert, Marta Skreta +15
Evolution is an extraordinary engine for enzymatic diversity, yet the chemistry it has explored remains a narrow slice of what DNA can encode. Deep generative models can design new…
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…
Discrete Feynman-Kac Correctors
Mohsin Hasan, Viktor Ohanesian, Artem Gazizov +5
Discrete diffusion models have recently emerged as a promising alternative to the autoregressive approach for generating discrete sequences. Sample generation via gradual denoising…
Sliding Window Recurrences for Sequence Models
Dragos Secrieru, Garyk Brixi, Yoshua Bengio +3
Multi-hybrid architectures are poised to take over language modeling due to better quality and performance. We introduce a hierarchical decomposition framework for linear recurrenc…
FALCON: Few-step Accurate Likelihoods for Continuous Flows
Danyal Rehman, Tara Akhound-Sadegh, Artem Gazizov +2
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a genera…
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…
A Comedy of Estimators: On KL Regularization in RL Training of LLMs
Vedant Shah, Johan Obando-Ceron, Vineet Jain +10
The reasoning performance of large language models (LLMs) can be substantially improved by training them with reinforcement learning (RL). The RL objective for LLM training involve…
Active Attacks: Red-teaming LLMs via Adaptive Environments
Taeyoung Yun, Pierre-Luc St-Charles, Jinkyoo Park +2
We address the challenge of generating diverse attack prompts for large language models (LLMs) that elicit harmful behaviors (e.g., insults, sexual content) and are used for safety…
Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study
Lena Podina, Christina Humer, Alexandre Duval +7
Efficient and inexpensive energy storage is essential for accelerating the adoption of renewable energy and ensuring a stable supply, despite fluctuations in sources such as wind a…
Scaling Latent Reasoning via Looped Language Models
Rui-Jie Zhu, Zixuan Wang, Kai Hua +30
Modern LLMs are trained to "think" primarily via explicit text generation, such as chain-of-thought (CoT), which defers reasoning to post-training and under-leverages pre-training…
Interpretable epistemic uncertainty decomposition in sequential generative models via polynomial chaos surrogates
Ramón Nartallo-Kaluarachchi, Shashanka Ubaru, Małgorzata J Zimoń +4
Sequential generative models conditioned on uncertain rewards are central to AI-driven scientific discovery, yet the epistemic uncertainty they inherit from imperfect reward estima…
Learning What Matters: Steering Diffusion via Spectrally Anisotropic Forward Noise
Luca Scimeca, Thomas Jiralerspong, Berton Earnshaw +2
Diffusion Probabilistic Models (DPMs) have achieved strong generative performance, yet their inductive biases remain largely implicit. In this work, we aim to build inductive biase…
Recursive Self-Aggregation Unlocks Deep Thinking in Large Language Models
Siddarth Venkatraman, Vineet Jain, Sarthak Mittal +9
Test-time scaling methods improve the capabilities of large language models (LLMs) by increasing the amount of compute used during inference to make a prediction. Inference-time co…
Relative Trajectory Balance is equivalent to Trust-PCL
Tristan Deleu, Padideh Nouri, Yoshua Bengio +1
Recent progress in generative modeling has highlighted the importance of Reinforcement Learning (RL) for fine-tuning, with KL-regularized methods in particular proving to be highly…