arXiv subjects

Adji Bousso Dieng

Publications and source records attributed to Adji Bousso Dieng.

At least 19 recordsLinked to original sources

arXiv2026

Vendi Novelty Scores for Out-of-Distribution Detection

Out-of-distribution (OOD) detection is critical for the safe deployment of machine learning systems. Existing post-hoc detectors typically rely on model confidence scores or likelihood estimates in feature space, often under restrictive distributional assumptions. In this work, we introduce a third paradigm and formulate OOD detection from a diversity perspective. We propose the Vendi Novelty Score (VNS), an OOD detector based on the Vendi Scores (VS), a family of similarity-based diversity metrics. VNS quantifies how much a test sample increases the VS of the in-distribution feature set, providing a principled notion of novelty that does not require density modeling. VNS is linear-time, non-parametric, and naturally combines class-conditional (local) and dataset-level (global) novelty signals. Across multiple image classification benchmarks and network architectures, VNS achieves state-of-the-art OOD detection performance. Remarkably, VNS retains this performance when computed using only 1% of the training data, enabling deployment in memory- or access-constrained settings.

cs.LG↗

arXiv2026

Building informative materials datasets beyond targeted objectives

Materials science data collection can be expensive, making the reuse and long-term utility of datasets critical important for future discovery campaigns. In practice, researchers prioritize a subset of properties due to research interests. However, ignoring a subset of outcomes in data collection campaigns potentially generate datasets poorly suited for future learning tasks. Here, we present a framework for dataset construction that maximizes informativeness for target properties of interest while preserving performance on untargeted ones. Our approach uses diversity-aware selection to ensure broad coverage of the materials space. In noisy experimental dataset construction, we find that without our diversity-aware framework, prediction performance on untargeted properties can degrade by up to 40% relative to random sampling, whereas applying our framework yields improvements of up to 10% . For targeted properties, performance can degrade with respect to random sampling by up to 12.5% without diversity, while our framework achieves gains of up to 25%. Incorporating diversity into dataset construction not only preserves informativeness for the targeted properties, but also improves materials coverage for potential future objectives. As a result, the constructed datasets remain broadly informative across considered and unconsidered outcomes, ensuring unbiased quality entries and mitigating cold-start limitations in subsequent modeling and discovery campaigns.

cond-mat.mtrl-sci↗

arXiv2025

Vendi Information Gain for Active Learning and its Application to Ecology

While monitoring biodiversity through camera traps has become an important endeavor for ecological research, identifying species in the captured image data remains a major bottleneck due to limited labeling resources. Active learning -- a machine learning paradigm that selects the most informative data to label and train a predictive model -- offers a promising solution, but typically focuses on uncertainty in the individual predictions without considering uncertainty across the entire dataset. We introduce a new active learning policy, Vendi information gain (VIG), that selects images based on their impact on dataset-wide prediction uncertainty, capturing both informativeness and diversity. We applied VIG to the Snapshot Serengeti dataset and compared it against common active learning methods. VIG needs only 3% of the available data to reach 75% accuracy, a level that baselines require more than 10% of the data to achieve. With 10% of the data, VIG attains 88% predictive accuracy, 12% higher than the best of the baselines. This improvement in performance is consistent across metrics and batch sizes, and we show that VIG also collects more diverse data in the feature space. VIG has broad applicability beyond ecology, and our results highlight its value for biodiversity monitoring in data-limited environments.

cs.LG↗

arXiv2025

Generative AI for Biosciences: Emerging Threats and Roadmap to Biosecurity

The rapid adoption of generative artificial intelligence (GenAI) in the biosciences is transforming biotechnology, medicine, and synthetic biology. Yet this advancement is intrinsically linked to new vulnerabilities, as GenAI lowers the barrier to misuse and introduces novel biosecurity threats, such as generating synthetic viral proteins or toxins. These dual-use risks are often overlooked, as existing safety guardrails remain fragile and can be circumvented through deceptive prompts or jailbreak techniques. In this Perspective, we first outline the current state of GenAI in the biosciences and emerging threat vectors ranging from jailbreak attacks and privacy risks to the dual-use challenges posed by autonomous AI agents. We then examine urgent gaps in regulation and oversight, drawing on insights from 130 expert interviews across academia, government, industry, and policy. A large majority ($\approx 76$\%) expressed concern over AI misuse in biology, and 74\% called for the development of new governance frameworks. Finally, we explore technical pathways to mitigation, advocating a multi-layered approach to GenAI safety. These defenses include rigorous data filtering, alignment with ethical principles during development, and real-time monitoring to block harmful requests. Together, these strategies provide a blueprint for embedding security throughout the GenAI lifecycle. As GenAI becomes integrated into the biosciences, safeguarding this frontier requires an immediate commitment to both adaptive governance and secure-by-design technologies.

cs.CR↗

arXiv2025

Are neural scaling laws leading quantum chemistry astray?

Neural scaling laws are driving the machine learning community toward training ever-larger foundation models across domains, assuring high accuracy and transferable representations for extrapolative tasks. We test this promise in quantum chemistry by scaling model capacity and training data from quantum chemical calculations. As a generalization task, we evaluate the resulting models' predictions of the bond dissociation energy of neutral H$_2$, the simplest possible molecule. We find that, regardless of dataset size or model capacity, models trained only on stable structures fail dramatically to even qualitatively reproduce the H$_2$ energy curve. Only when compressed and stretched geometries are explicitly included in training do the predictions roughly resemble the correct shape. Nonetheless, the largest foundation models trained on the largest and most diverse datasets containing dissociating diatomics exhibit serious failures on simple diatomic molecules. Most strikingly, they cannot reproduce the trivial repulsive energy curve of two bare protons, revealing their failure to learn the basic Coulomb's law involved in electronic structure theory. These results suggest that scaling alone is insufficient for building reliable quantum chemical models.

physics.chem-ph↗

arXiv2025

Applications of the Vendi score in genomic epidemiology

The Vendi score (VS), a diversity metric recently conceived in the context of machine learning, with applications in a wide range of fields, has a few distinct advantages over the metrics commonly used in ecology. It is classification-independent, incorporates abundance information, and has a tunable sensitivity to rare/abundant types. Using rich COVID-19 sequence data as a paradigm, we develop methods for applying the VS to time-resolved sequence data. We show how the VS allows for characterization of the overall diversity of circulating viruses and for discernment of emerging variants prior to formal identification. Furthermore, applying the VS to phylogenetic trees provides a convenient overview of within-clade diversity which can aid viral variant detection.

q-bio.PE↗

arXiv2025

A Unified and Predictive Measure of Functional Diversity

Despite the critical role of functional diversity (FD) in understanding ecological systems and processes, its robust quantification remains a significant challenge. A long-held view in the field is that it is not possible to capture its three facets -- functional richness, functional divergence, and functional evenness -- in a single index. This perspective has prompted recent proposals for FD measurement to use three separate indices, one for each aspect. Here, we challenge this paradigm by demonstrating that the probability-weighted Vendi Score (pVS), first introduced by Friedman and Dieng (2023), can serve as a powerful functional diversity index that can capture its three facets. We adapt pVS to functional ecology by defining it as the exponential of the Rényi entropy of the eigenvalues of the abundance-weighted trait similarity matrix. This formulation allows pVS to be applicable at any biological level. It can be defined at the species level, at which most existing FD metrics are defined, and at the individual level to naturally incorporate intraspecific trait variation (ITV) when detailed data are available. We theoretically and empirically demonstrate the robustness of pVS. We first mathematically prove it satisfies several essential desiderata for FD metrics, including invariance to functional redundancy, set monotonicity, distance monotonicity, and concavity. We then show that pVS consistently exhibits the expected ground-truth behavior on simulated ecosystem scenarios under which many FD metrics fail. By integrating abundances and trait similarities within a single, theoretically sound framework, pVS provides a generally applicable index for ecology.

q-bio.PE↗

arXiv2025

Rethinking Ecological Measures Of Functional Diversity

Understanding functional diversity, the range and variability of species' roles and actions within their communities, is key to predicting and preserving the functions that sustain both nature and human well-being. In this paper, we provide a comprehensive review of the literature on functional diversity measurement. We begin by consolidating essential criteria that effective measures of functional diversity should meet. We then evaluate fifteen widely used functional diversity metrics against these criteria and assess their performance across six synthetic ecosystem scenarios where optimal behavior is known. Surprisingly, our analysis reveals that none of the widely used metrics fully satisfy all the established requirements, and all fail in at least one ecosystem scenario. In particular, we find that almost all metrics flagrantly violate set monotonicity and distance monotonicity, requirements that adding a novel species should increase diversity, and that the magnitude of that increase should grow with trait dissimilarity. We also find that metrics fail to decline when rare, functionally extreme species are lost, and even increase when a perfectly redundant species is added. These critical flaws leave them blind to the very biodiversity loss that functional diversity measures are intended to detect. Our findings underscore the urgent need to develop a new generation of functional diversity metrics that more accurately reflect ecological realities.

q-bio.PE↗

arXiv2025

The Alpha-Alternator: Dynamic Adaptation To Varying Noise Levels In Sequences Using The Vendi Score For Improved Robustness and Performance

Current state-of-the-art dynamical models, such as Mamba, assume the same level of noisiness for all elements of a given sequence, which limits their performance on noisy temporal data. In this paper, we introduce the $α$-Alternator, a novel generative model for time-dependent data that dynamically adapts to the complexity introduced by varying noise levels in sequences. The $α$-Alternator leverages the Vendi Score (VS), a flexible similarity-based diversity metric, to adjust, at each time step $t$, the influence of the sequence element at time $t$ and the latent representation of the dynamics up to that time step on the predicted future dynamics. This influence is captured by a parameter that is learned and shared across all sequences in a given dataset. The sign of this parameter determines the direction of influence. A negative value indicates a noisy dataset, where a sequence element that increases the VS is considered noisy, and the model relies more on the latent history when processing that element. Conversely, when the parameter is positive, a sequence element that increases the VS is considered informative, and the $α$-Alternator relies more on this new input than on the latent history when updating its predicted latent dynamics. The $α$-Alternator is trained using a combination of observation masking and Alternator loss minimization. Masking simulates varying noise levels in sequences, enabling the model to be more robust to these fluctuations and improving its performance in trajectory prediction, imputation, and forecasting. Our experimental results demonstrate that the $α$-Alternator outperforms both Alternators and state-of-the-art state-space models across neural decoding and time-series forecasting benchmarks.

cs.LG↗

arXiv2025

Vendi-RAG: Adaptively Trading-Off Diversity And Quality Significantly Improves Retrieval Augmented Generation With LLMs

Retrieval-augmented generation (RAG) enhances large language models (LLMs) for domain-specific question-answering (QA) tasks by leveraging external knowledge sources. However, traditional RAG systems primarily focus on relevance-based retrieval and often struggle with redundancy, especially when reasoning requires connecting information from multiple sources. This paper introduces Vendi-RAG, a framework based on an iterative process that jointly optimizes retrieval diversity and answer quality. This joint optimization leads to significantly higher accuracy for multi-hop QA tasks. Vendi-RAG leverages the Vendi Score (VS), a flexible similarity-based diversity metric, to promote semantic diversity in document retrieval. It then uses an LLM judge that evaluates candidate answers, generated after a reasoning step, and outputs a score that the retriever uses to balance relevance and diversity among the retrieved documents during each iteration. Experiments on three challenging datasets -- HotpotQA, MuSiQue, and 2WikiMultiHopQA -- demonstrate Vendi-RAG's effectiveness in multi-hop reasoning tasks. The framework achieves significant accuracy improvements over traditional single-step and multi-step RAG approaches, with accuracy increases reaching up to +4.2% on HotpotQA, +4.1% on 2WikiMultiHopQA, and +1.3% on MuSiQue compared to Adaptive-RAG, the current best baseline. The benefits of Vendi-RAG are even more pronounced as the number of retrieved documents increases. Finally, we evaluated Vendi-RAG across different LLM backbones, including GPT-3.5, GPT-4, and GPT-4o-mini, and observed consistent improvements, demonstrating that the framework's advantages are model-agnostic.

cs.CL↗

arXiv2025

Alternators With Noise Models

Alternators have recently been introduced as a framework for modeling time-dependent data. They often outperform other popular frameworks, such as state-space models and diffusion models, on challenging time-series tasks. This paper introduces a new Alternator model, called Alternator++, which enhances the flexibility of traditional Alternators by explicitly modeling the noise terms used to sample the latent and observed trajectories, drawing on the idea of noise models from the diffusion modeling literature. Alternator++ optimizes the sum of the Alternator loss and a noise-matching loss. The latter forces the noise trajectories generated by the two noise models to approximate the noise trajectories that produce the observed and latent trajectories. We demonstrate the effectiveness of Alternator++ in tasks such as density estimation, time series imputation, and forecasting, showing that it outperforms several strong baselines, including Mambas, ScoreGrad, and Dyffusion.

cs.LG↗

arXiv2025

Vendi Information Gain: An Alternative To Mutual Information For Science And Machine Learning

In his 1948 seminal paper A Mathematical Theory of Communication that birthed information theory, Claude Shannon introduced mutual information (MI), which he called "rate of transmission", as a way to quantify information gain (IG) and defined it as the difference between the marginal and conditional entropy of a random variable. While MI has become a standard tool in science and engineering, it has several shortcomings. First, MI is often intractable - it requires a density over samples with tractable Shannon entropy - and existing techniques for approximating it often fail, especially in high dimensions. Moreover, in settings where MI is tractable, its symmetry and insensitivity to sample similarity are undesirable. In this paper, we propose the Vendi Information Gain (VIG), a novel alternative to MI that leverages the Vendi scores, a flexible family of similarity-based diversity metrics. We call the logarithm of the VS the Vendi entropy and define VIG as the difference between the marginal and conditional Vendi entropy of a variable. Being based on the VS, VIG accounts for similarity. Furthermore, VIG generalizes MI and recovers it under the assumption that the samples are completely dissimilar. Importantly, VIG only requires samples and not a probability distribution over them. Finally, it is asymmetric, a desideratum for a good measure of IG that MI fails to meet. VIG extends information theory to settings where MI completely fails. For example, we use VIG to describe a novel, unified framework for active data acquisition, a popular paradigm of modern data-driven science. We demonstrate the advantages of VIG over MI in diverse applications, including in cognitive science to model human response times to external stimuli and in epidemiology to learn epidemic processes and identify disease hotspots in different countries via level-set estimation.

cs.IT↗

arXiv2025

MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry

Orbital-free density functional theory (OFDFT) offers a true realization of the Hohenberg-Kohn theorems, enabling full quantum-mechanical studies of electronic systems based solely on electron densities. However, OFDFT remains limited by the difficulty of formulating accurate kinetic-energy density functionals. In this paper, we substantially enhance the accuracy of OFDFT energies and densities by tuning, during density initialization, the parameter $μ$ of the APBEK functional, which arises in the second-order gradient expansion of the kinetic energy for semiclassical neutral atoms. We augment this parameterized APBEK functional with two physically-motivated, non-empirical corrections derived from Kato's cusp condition and the virial theorem. The resulting functional, which we call MuAPBEK, is benchmarked against Kohn-Sham density functional theory (KSDFT) on atoms, organic molecules from the QM9 dataset, and the anti-malarial drug artemisinin. MuAPBEK achieves much lower energy errors than standard APBEK and Thomas-Fermi-von-Weizsacker functionals, even when the latter two are evaluated on converged KSDFT densities. Its mean absolute energy errors on atoms and molecules are 161 and 122 kcal/mol, respectively, indicating that MuAPBEK's errors do not scale with system size. MuAPBEK also yields accurate densities, with a mean integrated absolute density error of 1.8 electrons for molecules. Importantly, one step of our density optimization scheme is at least ten times faster than a single KSDFT self-consistent field cycle and exhibits a lower-order computational time complexity of $O(N^{1.96})$ with respect to system size, $N$. Our results indicate that highly-accurate OFDFT for large-scale quantum simulations beyond the practical limits of KSDFT is within reach.

physics.chem-ph↗

arXiv2025

Building Machine Learning Challenges for Anomaly Detection in Science

Scientific discoveries are often made by finding a pattern or object that was not predicted by the known rules of science. Oftentimes, these anomalous events or objects that do not conform to the norms are an indication that the rules of science governing the data are incomplete, and something new needs to be present to explain these unexpected outliers. The challenge of finding anomalies can be confounding since it requires codifying a complete knowledge of the known scientific behaviors and then projecting these known behaviors on the data to look for deviations. When utilizing machine learning, this presents a particular challenge since we require that the model not only understands scientific data perfectly but also recognizes when the data is inconsistent and out of the scope of its trained behavior. In this paper, we present three datasets aimed at developing machine learning-based anomaly detection for disparate scientific domains covering astrophysics, genomics, and polar science. We present the different datasets along with a scheme to make machine learning challenges around the three datasets findable, accessible, interoperable, and reusable (FAIR). Furthermore, we present an approach that generalizes to future machine learning challenges, enabling the possibility of large, more compute-intensive challenges that can ultimately lead to scientific discovery.

cs.LG↗

arXiv2025

Behavior-Inspired Neural Networks for Relational Inference

From pedestrians to Kuramoto oscillators, interactions between agents govern how dynamical systems evolve in space and time. Discovering how these agents relate to each other has the potential to improve our understanding of the often complex dynamics that underlie these systems. Recent works learn to categorize relationships between agents based on observations of their physical behavior. These approaches model relationship categories as outcomes of a categorical distribution which is limiting and contrary to real-world systems, where relationship categories often intermingle and interact. In this work, we introduce a level of abstraction between the observable behavior of agents and the latent categories that determine their behavior. To do this, we learn a mapping from agent observations to agent preferences for a set of latent categories. The learned preferences and inter-agent proximity are integrated in a nonlinear opinion dynamics model, which allows us to naturally identify mutually exclusive categories, predict an agent's evolution in time, and control an agent's behavior. Through extensive experiments, we demonstrate the utility of our model for learning interpretable categories, and the efficacy of our model for long-horizon trajectory prediction.

cs.LG↗

arXiv2025

The Vendiscope: An Algorithmic Microscope For Data Collections

The evolution of microscopy, beginning with its invention in the late 16th century, has continuously enhanced our ability to explore and understand the microscopic world, enabling increasingly detailed observations of structures and phenomena. In parallel, the rise of data-driven science has underscored the need for sophisticated methods to explore and understand the composition of complex data collections. This paper introduces the Vendiscope, the first algorithmic microscope designed to extend traditional microscopy to computational analysis. The Vendiscope leverages the Vendi scores -- a family of differentiable diversity metrics rooted in ecology and quantum mechanics -- and assigns weights to data points based on their contribution to the overall diversity of the collection. These weights enable high-resolution data analysis at scale. We demonstrate this across biology, materials science, and machine learning (ML). We analyzed the $250$ million protein sequences in the protein universe, discovering that over $200$ million are near-duplicates and that AlphaFold fails on proteins with Gene Ontology (GO) functions that contribute most to diversity. Applying the Vendiscope to the Materials Project database led to similar findings: more than $85\%$ of the crystals with formation energy data are near-duplicates and ML models perform poorly on materials that enhance diversity. Additionally, the Vendiscope can be used to study phenomena such as memorization in generative models. We used the Vendiscope to identify memorized training samples from $13$ different generative models and found that the best-performing ones often memorize the training samples that contribute least to diversity. Our findings demonstrate that the Vendiscope can serve as a powerful tool for data-driven science.

cs.LG↗

arXiv2025

Beyond Aesthetics: Cultural Competence in Text-to-Image Models

Text-to-Image (T2I) models are being increasingly adopted in diverse global communities where they create visual representations of their unique cultures. Current T2I benchmarks primarily focus on faithfulness, aesthetics, and realism of generated images, overlooking the critical dimension of cultural competence. In this work, we introduce a framework to evaluate cultural competence of T2I models along two crucial dimensions: cultural awareness and cultural diversity, and present a scalable approach using a combination of structured knowledge bases and large language models to build a large dataset of cultural artifacts to enable this evaluation. In particular, we apply this approach to build CUBE (CUltural BEnchmark for Text-to-Image models), a first-of-its-kind benchmark to evaluate cultural competence of T2I models. CUBE covers cultural artifacts associated with 8 countries across different geo-cultural regions and along 3 concepts: cuisine, landmarks, and art. CUBE consists of 1) CUBE-1K, a set of high-quality prompts that enable the evaluation of cultural awareness, and 2) CUBE-CSpace, a larger dataset of cultural artifacts that serves as grounding to evaluate cultural diversity. We also introduce cultural diversity as a novel T2I evaluation component, leveraging quality-weighted Vendi score. Our evaluations reveal significant gaps in the cultural awareness of existing models across countries and provide valuable insights into the cultural diversity of T2I outputs for under-specified prompts. Our methodology is extendable to other cultural regions and concepts, and can facilitate the development of T2I models that better cater to the global population.

cs.CV↗

arXiv2024

Alternators For Sequence Modeling

This paper introduces alternators, a novel family of non-Markovian dynamical models for sequences. An alternator features two neural networks: the observation trajectory network (OTN) and the feature trajectory network (FTN). The OTN and the FTN work in conjunction, alternating between outputting samples in the observation space and some feature space, respectively, over a cycle. The parameters of the OTN and the FTN are not time-dependent and are learned via a minimum cross-entropy criterion over the trajectories. Alternators are versatile. They can be used as dynamical latent-variable generative models or as sequence-to-sequence predictors. Alternators can uncover the latent dynamics underlying complex sequential data, accurately forecast and impute missing data, and sample new trajectories. We showcase the capabilities of alternators in three applications. We first used alternators to model the Lorenz equations, often used to describe chaotic behavior. We then applied alternators to Neuroscience, to map brain activity to physical activity. Finally, we applied alternators to Climate Science, focusing on sea-surface temperature forecasting. In all our experiments, we found alternators are stable to train, fast to sample from, yield high-quality generated samples and latent variables, and often outperform strong baselines such as Mambas, neural ODEs, and diffusion models in the domains we studied.

stat.ML↗