arXiv subjects

Anubhav Jain

Publications and source records attributed to Anubhav Jain.

At least 19 recordsLinked to original sources

arXiv2026

Harnessing X-ray Absorption Spectroscopy Data through Multimodal Mining of Battery Literature

X-ray absorption spectroscopy (XAS) is central to understanding the local electronic and atomic structure of materials, yet most published spectra remain inaccessible to data-driven analysis because they are embedded in figures and described through fragmented textual context in the literature. Here, we use multimodal (image and text) literature mining to transform this dispersed knowledge into an AI-ready experimental data resource. We developed a scalable spectroscopy data digitization pipeline that identifies XAS figures in full-text articles, digitizes spectral curves, and links each spectrum to accompanying metadata on the measured edge and material. Applying this pipeline to the battery literature produced an open dataset of 13,740 XAS spectra, spanning 66 absorbing elements and diverse battery chemistries, with expert validation confirming accurate extraction of spectral and metadata information. By converting literature-embedded spectra into structured numerical data, this dataset provides a foundation for large-scale XAS analysis, cross-laboratory comparison, high-throughput characterization, and autonomous discovery of advanced materials.

cond-mat.mtrl-sci↗

arXiv2026

Matter to Mechanism: A Benchmark for AI Co-Scientists in Materials and Battery Research

AI co-scientists are increasingly used for scientific discovery, but current evaluations still do not test them on a key task: moving from a concrete scientific or technological problem to a plausible, mechanism-grounded solution hypothesis. This gap is especially important in materials science and, in particular, battery research, where a useful proposal must identify the relevant failure mode, propose a credible intervention, and explain why that intervention should improve the target property. We introduce Matter to Mechanism, a benchmark for evaluating AI co-scientists on problem-to-hypothesis reasoning in materials science, with a focus on battery materials research. The benchmark contains 2,645 instances derived from scientific publications. Each instance includes a structured problem statement, a candidate solution hypothesis, an explicit reasoning trace, and domain-grounded annotations such as material system, component, failure mode, intervention, mechanism, target property, and claimed outcome. We also introduce a metric suite that measures reasoning fidelity, problem alignment, mechanistic specificity, novelty, plausibility, and problem decomposition quality, and combine them into a composite score. Using this framework, we evaluate several AI co-scientist systems and show that Matter to Mechanism reveals interpretable system differences that are only partially recovered by standard text-similarity metrics. We further show through adversarial stress tests that the aggregate score is more stable than individual metric dimensions under superficial gaming attacks.

cs.CE↗

arXiv2026

Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials

General-purpose 3D modeling in chemistry encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimized for a single domain (molecules or materials) and a single task (generation or prediction), which limits representation sharing and transfer. We introduce Zatom-1, a cross-domain, general-purpose model architecture that unifies generative and predictive learning of 3D molecules and materials. Zatom-1 is a deliberately simplified Transformer trained with a multimodal flow matching objective that jointly models discrete atom types and continuous 3D geometries. This approach supports scalable pretraining with predictable gains as model capacity increases, while enabling fast and stable sampling. We use cross-domain generative pretraining as a universal initialization for downstream multi-task prediction of properties, energies, and forces. Empirically, Zatom-1 outperforms or competes with specialized baselines on both multi-task generative and predictive benchmarks in data-controlled settings, while improving generative inference speed by more than an order of magnitude. Our experiments demonstrate positive predictive transfer between data domains from joint generative pretraining: modeling materials during generative pretraining improves molecular property prediction accuracy. Open-source code and model weights are freely available at https://github.com/Zatom-AI/zatom.

cs.LG↗

arXiv2026

On the Robustness of Watermarking for Autoregressive Image Generation

The proliferation of autoregressive (AR) image generators demands reliable detection and attribution of their outputs to mitigate misinformation, and to filter synthetic images from training data to prevent model collapse. To address this need, watermarking techniques, specifically designed for AR models, embed a subtle signal at generation time, enabling downstream verification through a corresponding watermark detector. In this work, we study these schemes and demonstrate their vulnerability to both watermark removal and forgery attacks. We assess existing attacks and further introduce three new attacks: (i) a vector-quantized regeneration removal attack, (ii) adversarial optimization-based attack, and (iii) a frequency injection attack. Our evaluation reveals that removal and forgery attacks can be effective with access to a single watermarked reference image and without access to original model parameters or watermarking secrets. Our findings indicate that existing watermarking schemes for AR image generation do not reliably support synthetic content detection for dataset filtering. Moreover, they enable Watermark Mimicry, whereby authentic images can be manipulated to imitate a generator's watermark and trigger false detection to prevent their inclusion in future model training.

cs.CV↗

arXiv2025

FaceCloak: Learning to Protect Face Templates

Generative models can reconstruct face images from encoded representations (templates) bearing remarkable likeness to the original face, raising security and privacy concerns. We present \textsc{FaceCloak}, a neural network framework that protects face templates by generating smart, renewable binary cloaks. Our method proactively thwarts inversion attacks by cloaking face templates with unique disruptors synthesized from a single face template on the fly while provably retaining biometric utility and unlinkability. Our cloaked templates can suppress sensitive attributes while generalizing to novel feature extraction schemes and outperform leading baselines in terms of biometric matching and resiliency to reconstruction attacks. \textsc{FaceCloak}-based matching is extremely fast (inference time =0.28 ms) and light (0.57 MB). We have released our \href{https://github.com/sudban3089/FaceCloak.git}{code} for reproducible research.

cs.CV↗

arXiv2025

Forging and Removing Latent-Noise Diffusion Watermarks Using a Single Image

Watermarking techniques are vital for protecting intellectual property and preventing fraudulent use of media. Most previous watermarking schemes designed for diffusion models embed a secret key in the initial noise. The resulting pattern is often considered hard to remove and forge into unrelated images. In this paper, we propose a black-box adversarial attack without presuming access to the diffusion model weights. Our attack uses only a single watermarked example and is based on a simple observation: there is a many-to-one mapping between images and initial noises. There are regions in the clean image latent space pertaining to each watermark that get mapped to the same initial noise when inverted. Based on this intuition, we propose an adversarial attack to forge the watermark by introducing perturbations to the images such that we can enter the region of watermarked images. We show that we can also apply a similar approach for watermark removal by learning perturbations to exit this region. We report results on multiple watermarking schemes (Tree-Ring, RingID, WIND, and Gaussian Shading) across two diffusion models (SDv1.4 and SDv2.0). Our results demonstrate the effectiveness of the attack and expose vulnerabilities in the watermarking methods, motivating future research on improving them.

cs.CV↗

arXiv2025

Classifier-Free Guidance inside the Attraction Basin May Cause Memorization

Diffusion models are prone to exactly reproduce images from the training data. This exact reproduction of the training data is concerning as it can lead to copyright infringement and/or leakage of privacy-sensitive information. In this paper, we present a novel perspective on the memorization phenomenon and propose a simple yet effective approach to mitigate it. We argue that memorization occurs because of an attraction basin in the denoising process which steers the diffusion trajectory towards a memorized image. However, this can be mitigated by guiding the diffusion trajectory away from the attraction basin by not applying classifier-free guidance until an ideal transition point occurs from which classifier-free guidance is applied. This leads to the generation of non-memorized images that are high in image quality and well-aligned with the conditioning mechanism. To further improve on this, we present a new guidance technique, opposite guidance, that escapes the attraction basin sooner in the denoising process. We demonstrate the existence of attraction basins in various scenarios in which memorization occurs, and we show that our proposed approach successfully mitigates memorization.

cs.CV↗

arXiv2025

TraSCE: Trajectory Steering for Concept Erasure

Recent advancements in text-to-image diffusion models have brought them to the public spotlight, becoming widely accessible and embraced by everyday users. However, these models have been shown to generate harmful content such as not-safe-for-work (NSFW) images. While approaches have been proposed to erase such abstract concepts from the models, jail-breaking techniques have succeeded in bypassing such safety measures. In this paper, we propose TraSCE, an approach to guide the diffusion trajectory away from generating harmful content. Our approach is based on negative prompting, but as we show in this paper, a widely used negative prompting strategy is not a complete solution and can easily be bypassed in some corner cases. To address this issue, we first propose using a specific formulation of negative prompting instead of the widely used one. Furthermore, we introduce a localized loss-based guidance that enhances the modified negative prompting technique by steering the diffusion trajectory. We demonstrate that our proposed method achieves state-of-the-art results on various benchmarks in removing harmful content, including ones proposed by red teams, and erasing artistic styles and objects. Our proposed approach does not require any training, weight modifications, or training data (either image or prompt), making it easier for model owners to erase new concepts.

cs.CV↗

arXiv2024

Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions

The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as pre-filters for high-throughput searches of stable inorganic crystals. This framework addresses the disconnect between thermodynamic stability and formation energy, as well as retrospective vs. prospective benchmarking in materials discovery. We release a Python package to support model submissions and maintain an online leaderboard, offering insights into performance trade-offs. To identify the best-performing ML methodologies for materials discovery, we benchmarked various approaches, including random forests, graph neural networks (GNNs), one-shot predictors, iterative Bayesian optimizers, and universal interatomic potentials (UIP). Our initial results rank models by test set F1 scores for thermodynamic stability prediction: EquiformerV2 + DeNS > Orb > SevenNet > MACE > CHGNet > M3GNet > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi fingerprint random forest. UIPs emerge as the top performers, achieving F1 scores of 0.57-0.82 and discovery acceleration factors (DAF) of up to 6x on the first 10k stable predictions compared to random selection. We also identify a misalignment between regression metrics and task-relevant classification metrics. Accurate regressors can yield high false-positive rates near the decision boundary at 0 eV/atom above the convex hull. Our results demonstrate UIPs' ability to optimize computational budget allocation for expanding materials databases. However, their limitations remain underexplored in traditional benchmarks. We advocate for task-based evaluation frameworks, as implemented here, to address these limitations and advance ML-guided materials discovery.

cond-mat.mtrl-sci↗

arXiv2024

AlabOS: A Python-based Reconfigurable Workflow Management Framework for Autonomous Laboratories

The recent advent of autonomous laboratories, coupled with algorithms for high-throughput screening and active learning, promises to accelerate materials discovery and innovation. As these autonomous systems grow in complexity, the demand for robust and efficient workflow management software becomes increasingly critical. In this paper, we introduce AlabOS, a general-purpose software framework for orchestrating experiments and managing resources, with an emphasis on automated laboratories for materials synthesis and characterization. AlabOS features a reconfigurable experiment workflow model and a resource reservation mechanism, enabling the simultaneous execution of varied workflows composed of modular tasks while eliminating conflicts between tasks. To showcase its capability, we demonstrate the implementation of AlabOS in a prototype autonomous materials laboratory, A-Lab, with around 3,500 samples synthesized over 1.5 years.

cond-mat.mtrl-sci↗

arXiv2024

Analyzing the Impact of Design Factors on Solar Module Thermomechanical Durability Using Interpretable Machine Learning Techniques

Solar modules in utility-scale systems are expected to maintain decades of lifetime to rival conventional energy sources. However, cyclic thermomechanical loading often degrades their long-term performance, highlighting the importance of effective design to mitigate thermal expansion mismatches between module materials. Given the complex composition of solar modules, isolating the impact of individual components on overall durability remains a challenging task. In this work, we analyze a comprehensive data set that comprises bill-of-materials (BOM) and thermal cycling power loss from 251 distinct module designs to identify the predominant design factors and their impacts on the thermomechanical durability of modules. The methodology of our analysis combines machine learning modeling (random forest) and Shapley additive explanation (SHAP) to correlate design factors with power loss and interpret the model's decision-making. The interpretation reveals that silicon type (monocrystalline or polycrystalline), encapsulant thickness, busbar numbers, and wafer thickness predominantly influence the degradation. With lower power loss of around 0.6\% on average in the SHAP analysis, monocrystalline cells present better durability than polycrystalline cells. This finding is further substantiated by statistical testing on our raw data set. The SHAP analysis also demonstrates that while thicker encapsulants lead to reduced power loss, further increasing their thickness over around 0.6 to 0.7mm does not yield additional benefits, particularly for the front side one. In addition, other important BOM features such as the number of busbars are analyzed. This study provides a blueprint for utilizing explainable machine learning techniques in a complex material system and can potentially guide future research on optimizing the design of solar modules.

physics.app-ph↗

arXiv2024

Enhancing Power Prediction of Photovoltaic Systems: Leveraging Dynamic Physical Model for Irradiance-to-Power Conversion

Power prediction is crucial to the efficiency and reliability of Photovoltaic (PV) systems. For the model-chain-based (also named indirect or physical) power prediction, the conversion of ground environmental data (plane-of-array irradiance and module temperature) to the output power is a fundamental step, commonly accomplished through physical modeling. The core of the physical model lies in the parameters. However, traditional parameter estimation either relies on datasheet information that cannot reflect the system's current health status or necessitates additional I-V characterization of the entire array, which is not commonly available. To address this, our paper introduces PVPro, a dynamic physical modeling method for irradiance-to-power conversion. It extracts model parameters from the recent production data without requiring I-V curve measurements. This dynamic model, periodically-updated (as short as daily), can closely capture the actual health status, enabling precise power estimation. To evaluate the performance, PVPro is compared with the smart persistence, nominal physical, and various machine learning models for day-ahead power prediction. The results indicate that PVPro achieves an outstanding power estimation performance with the average nMAE =1.4% across four field PV systems, reducing the error by 17.6% compared to the best of other techniques. Furthermore, PVPro demonstrates robustness across different seasons and weather conditions. More importantly, PVPro can also perform well with a limited amount of historical production data (3 days), rendering it applicable for new PV systems. The tool is available as a Python package at: https://github.com/DuraMAT/pvpro.

eess.SY↗

arXiv2023

Fair GANs through model rebalancing for extremely imbalanced class distributions

Deep generative models require large amounts of training data. This often poses a problem as the collection of datasets can be expensive and difficult, in particular datasets that are representative of the appropriate underlying distribution (e.g. demographic). This introduces biases in datasets which are further propagated in the models. We present an approach to construct an unbiased generative adversarial network (GAN) from an existing biased GAN by rebalancing the model distribution. We do so by generating balanced data from an existing imbalanced deep generative model using an evolutionary algorithm and then using this data to train a balanced generative model. Additionally, we propose a bias mitigation loss function that minimizes the deviation of the learned class distribution from being equiprobable. We show results for the StyleGAN2 models while training on the Flickr Faces High Quality (FFHQ) dataset for racial fairness and see that the proposed approach improves on the fairness metric by almost 5 times, whilst maintaining image quality. We further validate our approach by applying it to an imbalanced CIFAR10 dataset where we show that we can obtain comparable fairness and image quality as when training on a balanced CIFAR10 dataset which is also twice as large. Lastly, we argue that the traditionally used image quality metrics such as Frechet inception distance (FID) are unsuitable for scenarios where the class distributions are imbalanced and a balanced reference set is not available.

cs.CV↗

arXiv2023

Alpha-wolves and Alpha-mammals: Exploring Dictionary Attacks on Iris Recognition Systems

A dictionary attack in a biometric system entails the use of a small number of strategically generated images or templates to successfully match with a large number of identities, thereby compromising security. We focus on dictionary attacks at the template level, specifically the IrisCodes used in iris recognition systems. We present an hitherto unknown vulnerability wherein we mix IrisCodes using simple bitwise operators to generate alpha-mixtures - alpha-wolves (combining a set of "wolf" samples) and alpha-mammals (combining a set of users selected via search optimization) that increase false matches. We evaluate this vulnerability using the IITD, CASIA-IrisV4-Thousand and Synthetic datasets, and observe that an alpha-wolf (from two wolves) can match upto 71 identities @FMR=0.001%, while an alpha-mammal (from two identities) can match upto 133 other identities @FMR=0.01% on the IITD dataset.

cs.CV↗

arXiv2023

Zero-shot racially balanced dataset generation using an existing biased StyleGAN2

Facial recognition systems have made significant strides thanks to data-heavy deep learning models, but these models rely on large privacy-sensitive datasets. Further, many of these datasets lack diversity in terms of ethnicity and demographics, which can lead to biased models that can have serious societal and security implications. To address these issues, we propose a methodology that leverages the biased generative model StyleGAN2 to create demographically diverse images of synthetic individuals. The synthetic dataset is created using a novel evolutionary search algorithm that targets specific demographic groups. By training face recognition models with the resulting balanced dataset containing 50,000 identities per race (13.5 million images in total), we can improve their performance and minimize biases that might have been present in a model trained on a real dataset.

cs.CV↗

arXiv2023

Extracting Structured Seed-Mediated Gold Nanorod Growth Procedures from Literature with GPT-3

Although gold nanorods have been the subject of much research, the pathways for controlling their shape and thereby their optical properties remain largely heuristically understood. Although it is apparent that the simultaneous presence of and interaction between various reagents during synthesis control these properties, computational and experimental approaches for exploring the synthesis space can be either intractable or too time-consuming in practice. This motivates an alternative approach leveraging the wealth of synthesis information already embedded in the body of scientific literature by developing tools to extract relevant structured data in an automated, high-throughput manner. To that end, we present an approach using the powerful GPT-3 language model to extract structured multi-step seed-mediated growth procedures and outcomes for gold nanorods from unstructured scientific text. GPT-3 prompt completions are fine-tuned to predict synthesis templates in the form of JSON documents from unstructured text input with an overall accuracy of $86\%$. The performance is notable, considering the model is performing simultaneous entity recognition and relation extraction. We present a dataset of 11,644 entities extracted from 1,137 papers, resulting in 268 papers with at least one complete seed-mediated gold nanorod growth procedure and outcome for a total of 332 complete procedures.

physics.app-ph↗

arXiv2023

Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms

Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based apps to explore their own data or to help developers make their research algorithms accessible to a broader audience of scientists who might not have any training in computer programming and who would benefit from graphical interfaces. Crystal Toolkit comes with a library of ready-made components that can be assembled to make complex web apps: simulation of powder and single crystalline diffraction patterns, convex hull phase diagrams, Pourbaix diagrams, electronic band structures, analysis of local chemical environments and symmetry, and more. Crystal Toolkit is now powering the Materials Project website frontend, providing user-friendly access to its database of computed materials properties. In the future, it is hoped that new visualizations might be prototyped using Crystal Toolkit to help explore new forms of data being generated by the materials science community, and that this in turn can help new materials scientists develop intuition for how their data behaves and the insights that might be found within. Crystal Toolkit will remain a work-in-progress and is open to contributions from the community.

cond-mat.mtrl-sci↗

arXiv2022

Dictionary Attacks on Speaker Verification

In this paper, we propose dictionary attacks against speaker verification - a novel attack vector that aims to match a large fraction of speaker population by chance. We introduce a generic formulation of the attack that can be used with various speech representations and threat models. The attacker uses adversarial optimization to maximize raw similarity of speaker embeddings between a seed speech sample and a proxy population. The resulting master voice successfully matches a non-trivial fraction of people in an unknown population. Adversarial waveforms obtained with our approach can match on average 69% of females and 38% of males enrolled in the target system at a strict decision threshold calibrated to yield false alarm rate of 1%. By using the attack with a black-box voice cloning system, we obtain master voices that are effective in the most challenging conditions and transferable between speaker encoders. We also show that, combined with multiple attempts, this attack opens even more to serious issues on the security of these systems.

cs.SD↗