Marco Federici

Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang et al.

Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this work, we leverage connections between score-based generative models, force fields and molecular dynamics to learn a CG force field without requiring any force inputs during training. Specifically, we train a diffusion generative model on protein structures from molecular dynamics simulations, and we show that its score function approximates a force field that can directly be used to simulate CG molecular dynamics. While having a vastly simplified training setup compared to previous work, we demonstrate that our approach leads to improved performance across several small- to medium-sized protein simulations, reproducing the CG equilibrium distribution, and preserving dynamics of all-atom simulations such as protein folding events.

Stephan Alaniz, Marco Federici, Zeynep Akata

Learning a common representation space between vision and language allows deep networks to relate objects in the image to the corresponding semantic meaning. We present a model that learns a shared Gaussian mixture representation imposing the compositionality of the text onto the visual domain without having explicit location supervision. By combining the spatial transformer with a representation learning approach we learn to split images into separately encoded patches to associate visual and textual representations in an interpretable manner. On variations of MNIST and CIFAR10, our model is able to perform weakly supervised object detection and demonstrates its ability to extrapolate to unseen combination of objects.

Marco Federici, Patrick Forré, Ryota Tomioka et al.

Markov processes are widely used mathematical models for describing dynamic systems in various fields. However, accurately simulating large-scale systems at long time scales is computationally expensive due to the short time steps required for accurate integration. In this paper, we introduce an inference process that maps complex systems into a simplified representational space and models large jumps in time. To achieve this, we propose Time-lagged Information Bottleneck (T-IB), a principled objective rooted in information theory, which aims to capture relevant temporal features while discarding high-frequency information to simplify the simulation task and minimize the inference error. Our experiments demonstrate that T-IB learns information-optimal representations for accurately modeling the statistical properties and dynamics of the original process at a selected time lag, outperforming existing time-lagged dimensionality reduction methods.

Marco Federici, David Ruhe, Patrick Forré

Estimating the mutual information from samples from a joint distribution is a challenging problem in both science and engineering. In this work, we realize a variational bound that generalizes both discriminative and generative approaches. Using this bound, we propose a hybrid method to mitigate their respective shortcomings. Further, we propose Predictive Quantization (PQ): a simple generative method that can be easily combined with discriminative estimators for minimal computational overhead. Our propositions yield a tighter bound on the information thanks to the reduced variance of the estimator. We test our methods on a challenging task of correlated high-dimensional Gaussian distributions and a stochastic process involving a system of free particles subjected to a fixed energy landscape. Empirical results show that hybrid methods consistently improved mutual information estimates when compared to the corresponding discriminative counterpart.

Benjamin Kurt Miller, Marco Federici, Christoph Weniger et al.

In Simulation-based Inference, the goal is to solve the inverse problem when the likelihood is only known implicitly. Neural Posterior Estimation commonly fits a normalized density estimator as a surrogate model for the posterior. This formulation cannot easily fit unnormalized surrogates because it optimizes the Kullback-Leibler divergence. We propose to optimize a generalized Kullback-Leibler divergence that accounts for the normalization constant in unnormalized distributions. The objective recovers Neural Posterior Estimation when the model class is normalized and unifies it with Neural Ratio Estimation, combining both into a single objective. We investigate a hybrid model that offers the best of both worlds by learning a normalized base distribution and a learned ratio. We also present benchmark results.

Qi Wang, Marco Federici, Herke van Hoof · tsinghua

The neural process (NP) is a family of computationally efficient models for learning distributions over functions. However, it suffers from under-fitting and shows suboptimal performance in practice. Researchers have primarily focused on incorporating diverse structural inductive biases, \textit{e.g.} attention or convolution, in modeling. The topic of inference suboptimality and an analysis of the NP from the optimization objective perspective has hardly been studied in earlier work. To fix this issue, we propose a surrogate objective of the target log-likelihood of the meta dataset within the expectation maximization framework. The resulting model, referred to as the Self-normalized Importance weighted Neural Process (SI-NP), can learn a more accurate functional prior and has an improvement guarantee concerning the target log-likelihood. Experimental results show the competitive performance of SI-NP over other NPs objectives and illustrate that structural inductive biases, such as attention modules, can also augment our method to achieve SOTA performance. Our code is available at \url{https://github.com/hhq123gogogo/SI_NPs}.

Marco Federici, Davide Belli, Mart van Baalen et al.

While mobile devices provide ever more compute power, improvements in DRAM bandwidth are much slower. This is unfortunate for large language model (LLM) token generation, which is heavily memory-bound. Previous work has proposed to leverage natural dynamic activation sparsity in ReLU-activated LLMs to reduce effective DRAM bandwidth per token. However, more recent LLMs use SwiGLU instead of ReLU, which results in little inherent sparsity. While SwiGLU activations can be pruned based on magnitude, the resulting sparsity patterns are difficult to predict, rendering previous approaches ineffective. To circumvent this issue, our work introduces Dynamic Input Pruning (DIP): a predictor-free dynamic sparsification approach, which preserves accuracy with minimal fine-tuning. DIP can further use lightweight LoRA adapters to regain some performance lost during sparsification. Lastly, we describe a novel cache-aware masking strategy, which considers the cache state and activation magnitude to further increase cache hit rate, improving LLM token rate on mobile devices. DIP outperforms other methods in terms of accuracy, memory and throughput trade-offs across simulated hardware settings. On Phi-3-Medium, DIP achieves a 46\% reduction in memory and 40\% increase in throughput with $<$ 0.1 loss in perplexity when compared to streaming the dense model from Flash. The open source code for HW simulator, methods, and experiments in this paper is available at https://github.com/Qualcomm-AI-research/dynamic-sparsity .

Marco Federici, Boris van Breugel, Paul Whatmough et al.

Quantization can drastically increase the efficiency of large language and vision models, but typically incurs an accuracy drop. Recently, function-preserving transforms (e.g. rotations, Hadamard transform, channel-wise scaling) have been successfully applied to reduce post-training quantization error, yet a principled explanation remains elusive. We analyze linear-layer quantization via the signal-to-quantization-noise ratio (SQNR), showing that for uniform integer quantization at a fixed bit width, SQNR decomposes into (i) the concentration of weights and activations (capturing spread and outliers), and (ii) the alignment of their dominant variation directions. This reveals an actionable insight: beyond concentration - the focus of most prior transforms (e.g. rotations or Hadamard) - improving alignment between weight and activation can further reduce quantization error. Motivated by this, we introduce block Concentration-Alignment Transforms (CAT), a lightweight linear transformation that uses a covariance estimate from a small calibration set to jointly improve concentration and alignment, approximately maximizing SQNR. Experiments across several LLMs show that CAT consistently matches or outperforms prior transform-based quantization methods at 4-bit precision, confirming the insights gained in our framework.

Marco Federici, Riccardo Del Chiaro, Boris van Breugel et al.

Quantization is the key method for reducing inference latency, power and memory footprint of generative AI models. However, accuracy often degrades sharply when activations are quantized below eight bits. Recent work suggests that invertible linear transformations (e.g. rotations) can aid quantization, by reparameterizing feature channels and weights. In this paper, we propose \textit{Sequence Transformation and Mixed Precision} (STaMP) quantization, a novel strategy that applies linear transformations along the \textit{sequence} dimension to exploit the strong local correlation in language and visual data. By keeping a small number of tokens in each intermediate activation at higher precision, we can maintain model accuracy at lower (average) activations bit-widths. We evaluate STaMP on recent LVM and LLM architectures, demonstrating that it significantly improves low bit width activation quantization and complements established activation and weight quantization methods including recent feature transformations.

Marco Federici, Riccardo Del Chiaro, Boris van Breugel et al.

Diffusion models represent the cutting edge in image generation, but their high memory and computational demands hinder deployment on resource-constrained devices. Post-Training Quantization (PTQ) offers a promising solution by reducing the bitwidth of matrix operations. However, standard PTQ methods struggle with outliers, and achieving higher compression often requires transforming model weights and activations before quantization. In this work, we propose HadaNorm, a novel linear transformation that extends existing approaches by both normalizing channels activations and applying Hadamard transforms to effectively mitigate outliers and enable aggressive activation quantization. We demonstrate that HadaNorm consistently reduces quantization error across the various components of transformer blocks, outperforming state-of-the-art methods.

Jan Zuiderveld, Marco Federici, Erik J. Bekkers

The high temporal resolution of audio and our perceptual sensitivity to small irregularities in waveforms make synthesizing at high sampling rates a complex and computationally intensive task, prohibiting real-time, controllable synthesis within many approaches. In this work we aim to shed light on the potential of Conditional Implicit Neural Representations (CINRs) as lightweight backbones in generative frameworks for audio synthesis. Our experiments show that small Periodic Conditional INRs (PCINRs) learn faster and generally produce quantitatively better audio reconstructions than Transposed Convolutional Neural Networks with equal parameter counts. However, their performance is very sensitive to activation scaling hyperparameters. When learning to represent more uniform sets, PCINRs tend to introduce artificial high-frequency components in reconstructions. We validate this noise can be minimized by applying standard weight regularization during training or decreasing the compositional depth of PCINRs, and suggest directions for future research.

Nikolaos Mourdoukoutas, Marco Federici, Georges Pantalos et al.

We propose a novel Bayesian neural network architecture that can learn invariances from data alone by inferring a posterior distribution over different weight-sharing schemes. We show that our model outperforms other non-invariant architectures, when trained on datasets that contain specific invariances. The same holds true when no data augmentation is performed.

Marco Federici, Ryota Tomioka, Patrick Forré

Safely deploying machine learning models to the real world is often a challenging process. Models trained with data obtained from a specific geographic location tend to fail when queried with data obtained elsewhere, agents trained in a simulation can struggle to adapt when deployed in the real world or novel environments, and neural networks that are fit to a subset of the population might carry some selection bias into their decision process. In this work, we describe the problem of data shift from a novel information-theoretic perspective by (i) identifying and describing the different sources of error, (ii) comparing some of the most promising objectives explored in the recent domain generalization, and fair classification literature. From our theoretical analysis and empirical evaluation, we conclude that the model selection procedure needs to be guided by careful considerations regarding the observed data, the factors used for correction, and the structure of the data-generating process.

Marco Federici, Anjan Dutta, Patrick Forré et al.

The information bottleneck principle provides an information-theoretic method for representation learning, by training an encoder to retain all information which is relevant for predicting the label while minimizing the amount of other, excess information in the representation. The original formulation, however, requires labeled data to identify the superfluous information. In this work, we extend this ability to the multi-view unsupervised setting, where two views of the same underlying entity are provided but the label is unknown. This enables us to identify superfluous information as that not shared by both views. A theoretical analysis leads to the definition of a new multi-view model that produces state-of-the-art results on the Sketchy dataset and label-limited versions of the MIR-Flickr dataset. We also extend our theory to the single-view setting by taking advantage of standard data augmentation techniques, empirically showing better generalization capabilities when compared to common unsupervised approaches for representation learning.

Marco Federici, Karen Ullrich, Max Welling

Compression of Neural Networks (NN) has become a highly studied topic in recent years. The main reason for this is the demand for industrial scale usage of NNs such as deploying them on mobile devices, storing them efficiently, transmitting them via band-limited channels and most importantly doing inference at scale. In this work, we propose to join the Soft-Weight Sharing and Variational Dropout approaches that show strong results to define a new state-of-the-art in terms of model compression.