Luca Scimeca

Luca Scimeca, Alexander Rubinstein, Damien Teney et al.

Spurious correlations in the data, where multiple cues are predictive of the target labels, often lead to a phenomenon known as shortcut learning, where a model relies on erroneous, easy-to-learn cues while ignoring reliable ones. In this work, we propose DiffDiv an ensemble diversification framework exploiting Diffusion Probabilistic Models (DPMs) to mitigate this form of bias. We show that at particular training intervals, DPMs can generate images with novel feature combinations, even when trained on samples displaying correlated input features. We leverage this crucial property to generate synthetic counterfactuals to increase model diversity via ensemble disagreement. We show that DPM-guided diversification is sufficient to remove dependence on shortcut cues, without a need for additional supervised signals. We further empirically quantify its efficacy on several diversification objectives, and finally show improved generalization and diversification on par with prior work that relies on auxiliary data collection.

Luca Scimeca, Alexander Rubinstein, Armand Mihai Nicolicioiu et al.

Spurious correlations in the data, where multiple cues are predictive of the target labels, often lead to shortcut learning phenomena, where a model may rely on erroneous, easy-to-learn, cues while ignoring reliable ones. In this work, we propose an ensemble diversification framework exploiting the generation of synthetic counterfactuals using Diffusion Probabilistic Models (DPMs). We discover that DPMs have the inherent capability to represent multiple visual cues independently, even when they are largely correlated in the training data. We leverage this characteristic to encourage model diversity and empirically show the efficacy of the approach with respect to several diversification objectives. We show that diffusion-guided diversification can lead models to avert attention from shortcut cues, achieving ensemble diversity performance comparable to previous methods requiring additional data collection.

Alexander Rubinstein, Luca Scimeca, Damien Teney et al.

Training a diverse ensemble of models has several practical applications such as providing candidates for model selection with better out-of-distribution (OOD) generalization, and enabling the detection of OOD samples via Bayesian principles. An existing approach to diverse ensemble training encourages the models to disagree on provided OOD samples. However, the approach is computationally expensive and it requires well-separated ID and OOD examples, such that it has only been demonstrated in small-scale settings. $\textbf{Method.}$ This work presents a method for Scalable Ensemble Diversification (SED) applicable to large-scale settings (e.g. ImageNet) that does not require OOD samples. Instead, SED identifies hard training samples on the fly and encourages the ensemble members to disagree on these. To improve scaling, we show how to avoid the expensive computations in existing methods of exhaustive pairwise disagreements across models. $\textbf{Results.}$ We evaluate the benefits of diversification with experiments on ImageNet. First, for OOD generalization, we observe large benefits from the diversification in multiple settings including output-space (classical) ensembles and weight-space ensembles (model soups). Second, for OOD detection, we turn the diversity of ensemble hypotheses into a novel uncertainty score estimator that surpasses a large number of OOD detection baselines. Code is available here: https://github.com/AlexanderRubinstein/diverse-universe-public.

Marcin Sendera, Minsu Kim, Sarthak Mittal et al.

We study the problem of training diffusion models to sample from a distribution with a given unnormalized density or energy function. We benchmark several diffusion-structured inference methods, including simulation-based variational approaches and off-policy methods (continuous generative flow networks). Our results shed light on the relative advantages of existing algorithms while bringing into question some claims from past work. We also propose a novel exploration strategy for off-policy methods, based on local search in the target space with the use of a replay buffer, and show that it improves the quality of samples on a variety of target distributions. Our code for the sampling methods and benchmarks studied is made public at https://github.com/GFNOrg/gfn-diffusion as a base for future work on diffusion models for amortized inference.

Guan Wang, Changling Liu, Chenyu Wang et al.

The current pretraining paradigm for large language models relies on massive compute and internet-scale raw text, creating a significant barrier to foundational research. In contrast, biological systems demonstrate highly sample-efficient learning through multi-timescale processing, such as the functional organization of the frontoparietal loop. Taking this as inspiration, we introduce HRM-Text, which replaces standard Transformers with a Hierarchical Recurrent Model (HRM) that decouples computation into slow-evolving strategic and fast-evolving execution layers. To stabilize this deep recurrence for language modeling, we introduce MagicNorm and warmup deep credit assignment. Furthermore, instead of standard raw-text pretraining, we train exclusively on instruction-response pairs using a task-completion objective and PrefixLM masking. Serving as an empirical existence proof of efficient pretraining, a 1B-parameter HRM-Text model trained from scratch on only 40 billion unique tokens and $1,500 budget achieves 60.7% on MMLU, 81.9% on ARC-C, 82.2% on DROP, 84.5% on GSM8K, and 56.2% on MATH. Despite utilizing roughly 100-900x fewer training tokens and 96-432x less estimated compute than standard baselines, HRM-Text performs competitively with 2-7B parameter open models. These results demonstrate that co-designing architectures and objectives can radically reduce the compute-to-performance ratio, making pretraining from scratch accessible to the broader research community.

Siddarth Venkatraman, Mohsin Hasan, Minsu Kim et al.

Any well-behaved generative model over a variable $\mathbf{x}$ can be expressed as a deterministic transformation of an exogenous ('outsourced') Gaussian noise variable $\mathbf{z}$: $\mathbf{x}=f_θ(\mathbf{z})$. In such a model (\eg, a VAE, GAN, or continuous-time flow-based model), sampling of the target variable $\mathbf{x} \sim p_θ(\mathbf{x})$ is straightforward, but sampling from a posterior distribution of the form $p(\mathbf{x}\mid\mathbf{y}) \propto p_θ(\mathbf{x})r(\mathbf{x},\mathbf{y})$, where $r$ is a constraint function depending on an auxiliary variable $\mathbf{y}$, is generally intractable. We propose to amortize the cost of sampling from such posterior distributions with diffusion models that sample a distribution in the noise space ($\mathbf{z}$). These diffusion samplers are trained by reinforcement learning algorithms to enforce that the transformed samples $f_θ(\mathbf{z})$ are distributed according to the posterior in the data space ($\mathbf{x}$). For many models and constraints, the posterior in noise space is smoother than in data space, making it more suitable for amortized inference. Our method enables conditional sampling under unconditional GAN, (H)VAE, and flow-based priors, comparing favorably with other inference methods. We demonstrate the proposed outsourced diffusion sampling in several experiments with large pretrained prior models: conditional image generation, reinforcement learning with human feedback, and protein structure generation.

Thomas Jiralerspong, Berton Earnshaw, Jason Hartford et al.

Diffusion Probabilistic Models (DPMs) are powerful generative models that have achieved unparalleled success in a number of generative tasks. In this work, we aim to build inductive biases into the training and sampling of diffusion models to better accommodate the target distribution of the data to model. For topologically structured data, we devise a frequency-based noising operator to purposefully manipulate, and set, these inductive biases. We first show that appropriate manipulations of the noising forward process can lead DPMs to focus on particular aspects of the distribution to learn. We show that different datasets necessitate different inductive biases, and that appropriate frequency-based noise control induces increased generative performance compared to standard diffusion. Finally, we demonstrate the possibility of ignoring information at particular frequencies while learning. We show this in an image corruption and recovery task, where we train a DPM to recover the original target distribution after severe noise corruption.

Alexandra Volokhova, Léna Néhale Ezzine, Piotr Gaiński et al.

Generating stable molecular conformations is crucial in several drug discovery applications, such as estimating the binding affinity of a molecule to a target. Recently, generative machine learning methods have emerged as a promising, more efficient method than molecular dynamics for sampling of conformations from the Boltzmann distribution. In this paper, we introduce Torsional-GFN, a conditional GFlowNet specifically designed to sample conformations of molecules proportionally to their Boltzmann distribution, using only a reward function as training signal. Conditioned on a molecular graph and its local structure (bond lengths and angles), Torsional-GFN samples rotations of its torsion angles. Our results demonstrate that Torsional-GFN is able to sample conformations approximately proportional to the Boltzmann distribution for multiple molecules with a single model, and allows for zero-shot generalization to unseen bond lengths and angles coming from the MD simulations for such molecules. Our work presents a promising avenue for scaling the proposed approach to larger molecular systems, achieving zero-shot generalization to unseen molecules, and including the generation of the local structure into the GFlowNet model.

Luca Scimeca, Thomas Jiralerspong, Berton Earnshaw et al.

Diffusion Probabilistic Models (DPMs) have achieved strong generative performance, yet their inductive biases remain largely implicit. In this work, we aim to build inductive biases into the training and sampling of diffusion models to better accommodate the target distribution of the data to model. We introduce an anisotropic noise operator that shapes these biases by replacing the isotropic forward covariance with a structured, frequency-diagonal covariance. This operator unifies band-pass masks and power-law weightings, allowing us to emphasize or suppress designated frequency bands, while keeping the forward process Gaussian. We refer to this as spectrally anisotropic Gaussian diffusion (SAGD). In this work, we derive the score relation for anisotropic covariances and show that, under full support, the learned score converges to the true data score as $t\!\to\!0$, while anisotropy reshapes the probability-flow path from noise to data. Empirically, we show the induced anisotropy outperforms standard diffusion across several vision datasets, and enables selective omission: learning while ignoring known corruptions confined to specific bands. Together, these results demonstrate that carefully designed anisotropic forward noise provides a simple, yet principled, handle to tailor inductive bias in DPMs.

Praneet Suresh, Jack Stanley, Sonia Joseph et al.

As generative AI systems become competent and democratized in science, business, and government, deeper insight into their failure modes now poses an acute need. The occasional volatility in their behavior, such as the propensity of transformer models to hallucinate, impedes trust and adoption of emerging AI solutions in high-stakes areas. In the present work, we establish how and when hallucinations arise in pre-trained transformer models through concept representations captured by sparse autoencoders, under scenarios with experimentally controlled uncertainty in the input space. Our systematic experiments reveal that the number of semantic concepts used by the transformer model grows as the input information becomes increasingly unstructured. In the face of growing uncertainty in the input space, the transformer model becomes prone to activate coherent yet input-insensitive semantic features, leading to hallucinated output. At its extreme, for pure-noise inputs, we identify a wide variety of robustly triggered and meaningful concepts in the intermediate activations of pre-trained transformer models, whose functional integrity we confirm through targeted steering. We also show that hallucinations in the output of a transformer model can be reliably predicted from the concept patterns embedded in transformer layer activations. This collection of insights on transformer internal processing mechanics has immediate consequences for aligning AI models with human values, AI safety, opening the attack surface for potential adversarial attacks, and providing a basis for automatic quantification of a model's hallucination risk.

Luca Scimeca, Siddarth Venkatraman, Moksh Jain et al. · mila

This paper presents a practical application of Relative Trajectory Balance (RTB), a recently introduced off-policy reinforcement learning (RL) objective that can asymptotically solve Bayesian inverse problems optimally. We extend the original work by using RTB to train conditional diffusion model posteriors from pretrained unconditional priors for challenging linear and non-linear inverse problems in vision, and science. We use the objective alongside techniques such as off-policy backtracking exploration to improve training. Importantly, our results show that existing training-free diffusion posterior methods struggle to perform effective posterior inference in latent space due to inherent biases.

Luca Scimeca, Seong Joon Oh, Sanghyuk Chun et al.

Deep neural networks (DNNs) often rely on easy-to-learn discriminatory features, or cues, that are not necessarily essential to the problem at hand. For example, ducks in an image may be recognized based on their typical background scenery, such as lakes or streams. This phenomenon, also known as shortcut learning, is emerging as a key limitation of the current generation of machine learning models. In this work, we introduce a set of experiments to deepen our understanding of shortcut learning and its implications. We design a training setup with several shortcut cues, named WCST-ML, where each cue is equally conducive to the visual recognition problem at hand. Even under equal opportunities, we observe that (1) certain cues are preferred to others, (2) solutions biased to the easy-to-learn cues tend to converge to relatively flat minima on the loss surface, and (3) the solutions focusing on those preferred cues are far more abundant in the parameter space. We explain the abundance of certain cues via their Kolmogorov (descriptional) complexity: solutions corresponding to Kolmogorov-simple cues are abundant in the parameter space and are thus preferred by DNNs. Our studies are based on the synthetic dataset DSprites and the face dataset UTKFace. In our WCST-ML, we observe that the inborn bias of models leans toward simple cues, such as color and ethnicity. Our findings emphasize the importance of active human intervention to remove the inborn model biases that may cause negative societal impacts.

Michael Poli, Stefano Massaroli, Luca Scimeca et al.

Effective control and prediction of dynamical systems often require appropriate handling of continuous-time and discrete, event-triggered processes. Stochastic hybrid systems (SHSs), common across engineering domains, provide a formalism for dynamical systems subject to discrete, possibly stochastic, state jumps and multi-modal continuous-time flows. Despite the versatility and importance of SHSs across applications, a general procedure for the explicit learning of both discrete events and multi-mode continuous dynamics remains an open problem. This work introduces Neural Hybrid Automata (NHAs), a recipe for learning SHS dynamics without a priori knowledge on the number of modes and inter-modal transition dynamics. NHAs provide a systematic inference method based on normalizing flows, neural differential equations and self-supervision. We showcase NHAs on several tasks, including mode recovery and flow learning in systems with stochastic transitions, and end-to-end learning of hierarchical robot controllers.