Progressive Inference-Time Annealing of Diffusion Models for Sampling from Boltzmann Densities
Tara Akhound-Sadegh
Jungyoon Lee
Valentin De Bortoli
Arnaud Doucet
Michael M. Bronstein
Alexander Tong
Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact sc… (see more)ientific applications. A promising approach towards this challenge is the design of amortized samplers that borrow key ideas, such as probability path design, from state-of-the-art generative diffusion models. However, all existing diffusion-based samplers remain unable to draw samples from distributions at the scale of even simple molecular systems. In this paper, we propose Progressive Inference-Time Annealing (PITA), a novel framework to learn diffusion-based samplers that combines two complementary interpolation techniques: I.) Annealing of the Boltzmann distribution and II.) Diffusion smoothing. PITA trains a sequence of diffusion models from high to low temperatures by sequentially training each model at progressively higher temperatures, leveraging engineered easy access to samples of the temperature-annealed target density. In the subsequent step, PITA enables simulating the trained diffusion model to procure training samples at a lower temperature for the next diffusion model through inference-time annealing using a novel Feynman-Kac PDE combined with Sequential Monte Carlo. Empirically, PITA enables, for the first time, equilibrium sampling of N-body particle systems, Alanine Dipeptide, and tripeptides in Cartesian coordinates with dramatically lower energy function evaluations. Code available at: https://github.com/taraak/pita
Progressive Inference-Time Annealing of Diffusion Models for Sampling from Boltzmann Densities
Tara Akhound-Sadegh
Jungyoon Lee
Valentin De Bortoli
Arnaud Doucet
Michael M. Bronstein
Alexander Tong
Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact sc… (see more)ientific applications. A promising approach towards this challenge is the design of amortized samplers that borrow key ideas, such as probability path design, from state-of-the-art generative diffusion models. However, all existing diffusion-based samplers remain unable to draw samples from distributions at the scale of even simple molecular systems. In this paper, we propose Progressive Inference-Time Annealing (PITA), a novel framework to learn diffusion-based samplers that combines two complementary interpolation techniques: I.) Annealing of the Boltzmann distribution and II.) Diffusion smoothing. PITA trains a sequence of diffusion models from high to low temperatures by sequentially training each model at progressively higher temperatures, leveraging engineered easy access to samples of the temperature-annealed target density. In the subsequent step, PITA enables simulating the trained diffusion model to procure training samples at a lower temperature for the next diffusion model through inference-time annealing using a novel Feynman-Kac PDE combined with Sequential Monte Carlo. Empirically, PITA enables, for the first time, equilibrium sampling of N-body particle systems, Alanine Dipeptide, and tripeptides in Cartesian coordinates with dramatically lower energy function evaluations. Code available at: https://github.com/taraak/pita
Protecting Privacy in Software Logs: What Should Be Anonymized?
Roozbeh Aghili
Heng Li
Robust Reward Modeling via Causal Rubrics
Pragya Srivastava
Harman Singh
Rahul Madhavan
Gandharv Patil
Sravanti Addepalli
Arun Suggala
R. Aravamudhan
Soumya Sharma
Anirban Laha
Aravindan Raghuveer
Karthikeyan Shanmugam
Reward models (RMs) are fundamental to aligning Large Language Models (LLMs) via human feedback, yet they often suffer from reward hacking. … (see more)They tend to latch on to superficial or spurious attributes, such as response length or formatting, mistaking these cues learned from correlations in training data for the true causal drivers of quality (e.g., factuality, relevance). This occurs because standard training objectives struggle to disentangle these factors, leading to brittle RMs and misaligned policies. We introduce Crome (Causally Robust Reward Modeling), a novel framework grounded in an explicit causal model designed to mitigate reward hacking. Crome employs the following synthetic targeted augmentations during training: (1) Causal Augmentations, which are pairs that differ along specific causal attributes, to enforce sensitivity along each causal attribute individually, and (2) Neutral Augmentations, which are tie-label pairs varying primarily in spurious attributes, to enforce invariance along spurious attributes. Notably, our augmentations are produced without any knowledge of spurious factors, via answer interventions only along causal rubrics, that are identified by querying an oracle LLM. Empirically, Crome significantly outperforms standard baselines on RewardBench, improving average accuracy by up to 5.4% and achieving gains of up to 13.2% and 7.2% in specific categories. The robustness of Crome is further testified by the consistent gains obtained in a Best-of-N inference setting across increasing N, across various benchmarks, including the popular RewardBench (covering chat, chat-hard, safety, and reasoning tasks), the safety-focused WildGuardTest, and the reasoning-specific GSM8k.
SlepNet: Spectral Subgraph Representation Learning for Neural Dynamics
Siddharth Viswanath
Rahul Singh
Yanlei Zhang
J. Adam Noah
Joy Hirsch
Graph neural networks have been useful in machine learning on graph-structured data, particularly for node classification and some types of … (see more)graph classification tasks. However, they have had limited use in representing patterning of signals over graphs. Patterning of signals over graphs and in subgraphs carries important information in many domains including neuroscience. Neural signals are spatiotemporally patterned, high dimensional and difficult to decode. Graph signal processing and associated GCN models utilize the graph Fourier transform and are unable to efficiently represent spatially or spectrally localized signal patterning on graphs. Wavelet transforms have shown promise here, but offer non-canonical representations and cannot be tightly confined to subgraphs. Here we propose SlepNet, a novel GCN architecture that uses Slepian bases rather than graph Fourier harmonics. In SlepNet, the Slepian harmonics optimally concentrate signal energy on specifically relevant subgraphs that are automatically learned with a mask. Thus, they can produce canonical and highly resolved representations of neural activity, focusing energy of harmonics on areas of the brain which are activated. We evaluated SlepNet across three fMRI datasets, spanning cognitive and visual tasks, and two traffic dynamics datasets, comparing its performance against conventional GNNs and graph signal processing constructs. SlepNet outperforms the baselines in all datasets. Moreover, the extracted representations of signal patterns from SlepNet offers more resolution in distinguishing between similar patterns, and thus represent brain signaling transients as informative trajectories. Here we have shown that these extracted trajectory representations can be used for other downstream untrained tasks. Thus we establish that SlepNet is useful both for prediction and representation learning in spatiotemporal data.
SlepNet: Spectral Subgraph Representation Learning for Neural Dynamics
Siddharth Viswanath
Rahul Singh
Yanlei Zhang
J. Adam Noah
Joy Hirsch
Graph neural networks have been useful in machine learning on graph-structured data, particularly for node classification and some types of … (see more)graph classification tasks. However, they have had limited use in representing patterning of signals over graphs. Patterning of signals over graphs and in subgraphs carries important information in many domains including neuroscience. Neural signals are spatiotemporally patterned, high dimensional and difficult to decode. Graph signal processing and associated GCN models utilize the graph Fourier transform and are unable to efficiently represent spatially or spectrally localized signal patterning on graphs. Wavelet transforms have shown promise here, but offer non-canonical representations and cannot be tightly confined to subgraphs. Here we propose SlepNet, a novel GCN architecture that uses Slepian bases rather than graph Fourier harmonics. In SlepNet, the Slepian harmonics optimally concentrate signal energy on specifically relevant subgraphs that are automatically learned with a mask. Thus, they can produce canonical and highly resolved representations of neural activity, focusing energy of harmonics on areas of the brain which are activated. We evaluated SlepNet across three fMRI datasets, spanning cognitive and visual tasks, and two traffic dynamics datasets, comparing its performance against conventional GNNs and graph signal processing constructs. SlepNet outperforms the baselines in all datasets. Moreover, the extracted representations of signal patterns from SlepNet offers more resolution in distinguishing between similar patterns, and thus represent brain signaling transients as informative trajectories. Here we have shown that these extracted trajectory representations can be used for other downstream untrained tasks. Thus we establish that SlepNet is useful both for prediction and representation learning in spatiotemporal data.
Veracity: An Open-Source AI Fact-Checking System
Taylor Lynn Curtis
Maximilian Puelma Touzel
William Garneau
Manon Gruaz
Mike Pinder
Li Wei Wang
Sukanya Krishna
Luda Cohen
Kellin Pelrine
The proliferation of misinformation poses a significant threat to society, exacerbated by the capabilities of generative AI. This demo paper… (see more) introduces Veracity, an open-source AI system designed to empower individuals to combat misinformation through transparent and accessible fact-checking. Veracity leverages the synergy between Large Language Models (LLMs) and web retrieval agents to analyze user-submitted claims and provide grounded veracity assessments with intuitive explanations. Key features include multilingual support, numerical scoring of claim veracity, and an interactive interface inspired by familiar messaging applications. This paper will showcase Veracity's ability to not only detect misinformation but also explain its reasoning, fostering media literacy and promoting a more informed society.
POCO: Scalable Neural Forecasting through Population Conditioning
Yu Duan
Hamza Tahir Chaudhry
Misha B. Ahrens
Christopher D Harvey
Karl Deisseroth
Kanaka Rajan
Rigor in AI: Doing Rigorous AI Work Requires a Broader, Responsible AI-Informed Conception of Rigor
Su Lin Blodgett
Agathe Balayn
Angelina Wang
F. Calmon
Margaret Mitchell
Michael Ekstrand
Reuben Daniel Binns
Solon Barocas
In AI research and practice, rigor remains largely understood in terms of methodological rigor -- such as whether mathematical, statistical,… (see more) or computational methods are correctly applied. We argue that this narrow conception of rigor has contributed to the concerns raised by the responsible AI community, including overblown claims about AI capabilities. Our position is that a broader conception of what rigorous AI research and practice should entail is needed. We believe such a conception -- in addition to a more expansive understanding of (1) methodological rigor -- should include aspects related to (2) what background knowledge informs what to work on (epistemic rigor); (3) how disciplinary, community, or personal norms, standards, or beliefs influence the work (normative rigor); (4) how clearly articulated the theoretical constructs under use are (conceptual rigor); (5) what is reported and how (reporting rigor); and (6) how well-supported the inferences from existing evidence are (interpretative rigor). In doing so, we also aim to provide useful language and a framework for much-needed dialogue about the AI community's work by researchers, policymakers, journalists, and other stakeholders.
Scalable Tree Search over Graphs with Learned Action Pruning for Power Grid Control
Florence Cloutier
Cyrus Neary
Adriana Hugessen
Viktor Todosijević
Zina Kamel
As real-world infrastructure systems become increasingly complex and large-scale, there is a growing need for learning-based control strateg… (see more)ies that can make informed decisions in complex and dynamic environments. However, large-scale problems — such as power grid control — introduce high-dimensional action spaces and necessitate transferability across varying grid topologies. We introduce **H**ierarchical **E**xpert-Guided **R**econfiguration **O**ptimization for **G**raph **T**opologies, **HERO-GT**, a model-based planning approach that combines a pretrained graph neural network (GNN) for topology-aware action pruning with a Monte Carlo Tree Search (MCTS) planner for targeted, structured exploration. More specifically, the high-level GNN predicts a promising subset of actions, which the low-level MCTS agent uses to focus its search and reduce computational overhead while remaining adaptable to unseen graph structures. Furthermore, the MCTS planner leverages a given *default policy*---which may be defined, for example, by heuristics, problem relaxations, or rule-based methods---to bias the search and prioritize actions that are expected to improve performance over the default. We deploy HERO-GT in power grid environments, demonstrating that it not only improves over a strong default policy, but also scales to a realistic operational setting where exhaustive search becomes computationally infeasible.
Discovering Temporal Structure: An Overview of Hierarchical Reinforcement Learning
Martin Klissarov
Akhil Bagaria
Ziyan Luo
George Konidaris
Marlos C. Machado
Developing agents capable of exploring, planning and learning in complex open-ended environments is a grand challenge in artificial intellig… (see more)ence (AI). Hierarchical reinforcement learning (HRL) offers a promising solution to this challenge by discovering and exploiting the temporal structure within a stream of experience. The strong appeal of the HRL framework has led to a rich and diverse body of literature attempting to discover a useful structure. However, it is still not clear how one might define what constitutes good structure in the first place, or the kind of problems in which identifying it may be helpful. This work aims to identify the benefits of HRL from the perspective of the fundamental challenges in decision-making, as well as highlight its impact on the performance trade-offs of AI agents. Through these benefits, we then cover the families of methods that discover temporal structure in HRL, ranging from learning directly from online experience to offline datasets, to leveraging large language models (LLMs). Finally, we highlight the challenges of temporal structure discovery and the domains that are particularly well-suited for such endeavours.
Meta-learning how to Share Credit among Macro-Actions
Ionel-Alexandru Hosu
Traian Rebedea