arXiv subjects

Ayush Jain

Publications and source records attributed to Ayush Jain.

At least 37 records · Page 2Linked to original sources

arXiv2025

Train on Validation (ToV): Fast data selection with applications to fine-tuning

State-of-the-art machine learning often follows a two-stage process: $(i)$~pre-training on large, general-purpose datasets; $(ii)$~fine-tuning on task-specific data. In fine-tuning, selecting training examples that closely reflect the target distribution is crucial. However, it is often the case that only a few samples are available from the target distribution. Existing data selection methods treat these target samples as a validation set and estimate the effect of adding or removing a single sample from the training pool by performing inference on the validation set. We propose a simpler and faster alternative that inverts the usual role of train and validation: we perform inference on the training pool before and after fine-tuning on the validation set. We then select samples whose predictions change the most. Our key insight is that the training samples most affected by fine-tuning on a small validation set tend to be the most beneficial for reducing test loss on the target distribution. Experiments on instruction tuning and named entity recognition tasks show that, in most cases, our method achieves lower test log-loss than state-of-the-art approaches. We support our findings with theoretical analysis.

cs.LG↗

arXiv2025

AI based Content Creation and Product Recommendation Applications in E-commerce: An Ethical overview

As e-commerce rapidly integrates artificial intelligence for content creation and product recommendations, these technologies offer significant benefits in personalization and efficiency. AI-driven systems automate product descriptions, generate dynamic advertisements, and deliver tailored recommendations based on consumer behavior, as seen in major platforms like Amazon and Shopify. However, the widespread use of AI in e-commerce raises crucial ethical challenges, particularly around data privacy, algorithmic bias, and consumer autonomy. Bias -- whether cultural, gender-based, or socioeconomic -- can be inadvertently embedded in AI models, leading to inequitable product recommendations and reinforcing harmful stereotypes. This paper examines the ethical implications of AI-driven content creation and product recommendations, emphasizing the need for frameworks to ensure fairness, transparency, and need for more established and robust ethical standards. We propose actionable best practices to remove bias and ensure inclusivity, such as conducting regular audits of algorithms, diversifying training data, and incorporating fairness metrics into AI models. Additionally, we discuss frameworks for ethical conformance that focus on safeguarding consumer data privacy, promoting transparency in decision-making processes, and enhancing consumer autonomy. By addressing these issues, we provide guidelines for responsibly utilizing AI in e-commerce applications for content creation and product recommendations, ensuring that these technologies are both effective and ethically sound.

cs.CY↗

arXiv2025

polyGen: A Learning Framework for Atomic-level Polymer Structure Generation

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have supported speedup, polymer simulation protocols continue to face significant challenges in the on-demand generation of realistic 3D atomic structures that respect conformational diversity. Generative algorithms for 3D structures of inorganic crystals, bio-polymers, and small molecules exist, but have not addressed synthetic polymers because of challenges in representation and dataset constraints. In this work, we introduce polyGen, the first generative model designed specifically for polymer structures from minimal inputs such as the repeat unit chemistry alone. polyGen combines graph-based encodings with a latent diffusion transformer using positional biased attention for realistic conformation generation. Given the limited dataset of 3,855 DFT-optimized polymer structures, we incorporate joint training with small molecule data to enhance generation quality. We also establish structure matching criteria to benchmark our approach on this novel problem. polyGen overcomes the limitations of traditional crystal structure prediction methods for polymers, successfully generating realistic and diverse linear and branched conformations, with promising performance even on challenging large repeat units. As the first atomic-level proof-of-concept capturing intrinsic polymer flexibility, it marks a new capability in material structure generation.

cs.CE↗

arXiv2025

From Thousands to Billions: 3D Visual Language Grounding via Render-Supervised Distillation from 2D VLMs

3D vision-language grounding faces a fundamental data bottleneck: while 2D models train on billions of images, 3D models have access to only thousands of labeled scenes--a six-order-of-magnitude gap that severely limits performance. We introduce $\textbf{LIFT-GS}$, a practical distillation technique that overcomes this limitation by using differentiable rendering to bridge 3D and 2D supervision. LIFT-GS predicts 3D Gaussian representations from point clouds and uses them to render predicted language-conditioned 3D masks into 2D views, enabling supervision from 2D foundation models (SAM, CLIP, LLaMA) without requiring any 3D annotations. This render-supervised formulation enables end-to-end training of complete encoder-decoder architectures and is inherently model-agnostic. LIFT-GS achieves state-of-the-art results with $25.7\%$ mAP on open-vocabulary instance segmentation (vs. $20.2\%$ prior SOTA) and consistent $10-30\%$ improvements on referential grounding tasks. Remarkably, pretraining effectively multiplies fine-tuning datasets by 2X, demonstrating strong scaling properties that suggest 3D VLG currently operates in a severely data-scarce regime. Project page: https://liftgs.github.io

cs.CV↗

arXiv2025

Unifying 2D and 3D Vision-Language Understanding

Progress in 3D vision-language learning has been hindered by the scarcity of large-scale 3D datasets. We introduce UniVLG, a unified architecture for 2D and 3D vision-language understanding that bridges the gap between existing 2D-centric models and the rich 3D sensory data available in embodied systems. Our approach initializes most model weights from pre-trained 2D models and trains on both 2D and 3D vision-language data. We propose a novel language-conditioned mask decoder shared across 2D and 3D modalities to ground objects effectively in both RGB and RGB-D images, outperforming box-based approaches. To further reduce the domain gap between 2D and 3D, we incorporate 2D-to-3D lifting strategies, enabling UniVLG to utilize 2D data to enhance 3D performance. With these innovations, our model achieves state-of-the-art performance across multiple 3D vision-language grounding tasks, demonstrating the potential of transferring advances from 2D vision-language learning to the data-constrained 3D domain. Furthermore, co-training on both 2D and 3D data enhances performance across modalities without sacrificing 2D capabilities. By removing the reliance on 3D mesh reconstruction and ground-truth object proposals, UniVLG sets a new standard for realistic, embodied-aligned evaluation. Code and additional visualizations are available at https://univlg.github.io .

cs.CV↗

arXiv2025

QMP: Q-switch Mixture of Policies for Multi-Task Behavior Sharing

Multi-task reinforcement learning (MTRL) aims to learn several tasks simultaneously for better sample efficiency than learning them separately. Traditional methods achieve this by sharing parameters or relabeled data between tasks. In this work, we introduce a new framework for sharing behavioral policies across tasks, which can be used in addition to existing MTRL methods. The key idea is to improve each task's off-policy data collection by employing behaviors from other task policies. Selectively sharing helpful behaviors acquired in one task to collect training data for another task can lead to higher-quality trajectories, leading to more sample-efficient MTRL. Thus, we introduce a simple and principled framework called Q-switch mixture of policies (QMP) that selectively shares behavior between different task policies by using the task's Q-function to evaluate and select useful shareable behaviors. We theoretically analyze how QMP improves the sample efficiency of the underlying RL algorithm. Our experiments show that QMP's behavioral policy sharing provides complementary gains over many popular MTRL algorithms and outperforms alternative ways to share behaviors in various manipulation, locomotion, and navigation environments. Videos are available at https://qmp-mtrl.github.io.

cs.LG↗

arXiv2025

Locate 3D: Real-World Object Localization via Self-Supervised Learning in 3D

We present LOCATE 3D, a model for localizing objects in 3D scenes from referring expressions like "the small coffee table between the sofa and the lamp." LOCATE 3D sets a new state-of-the-art on standard referential grounding benchmarks and showcases robust generalization capabilities. Notably, LOCATE 3D operates directly on sensor observation streams (posed RGB-D frames), enabling real-world deployment on robots and AR devices. Key to our approach is 3D-JEPA, a novel self-supervised learning (SSL) algorithm applicable to sensor point clouds. It takes as input a 3D pointcloud featurized using 2D foundation models (CLIP, DINO). Subsequently, masked prediction in latent space is employed as a pretext task to aid the self-supervised learning of contextualized pointcloud features. Once trained, the 3D-JEPA encoder is finetuned alongside a language-conditioned decoder to jointly predict 3D masks and bounding boxes. Additionally, we introduce LOCATE 3D DATASET, a new dataset for 3D referential grounding, spanning multiple capture setups with over 130K annotations. This enables a systematic study of generalization capabilities as well as a stronger model.

cs.CV↗

arXiv2024

Scaling laws for learning with real and surrogate data

Collecting large quantities of high-quality data can be prohibitively expensive or impractical, and a bottleneck in machine learning. One may instead augment a small set of $n$ data points from the target distribution with data from more accessible sources, e.g. data collected under different circumstances or synthesized by generative models. We refer to such data as `surrogate data'. We study a weighted empirical risk minimization (ERM) approach for integrating surrogate data into training. We analyze mathematically this method under several classical statistical models, and validate our findings empirically on datasets from different domains. Our main findings are: $(i)$ Integrating surrogate data can significantly reduce the test error on the original distribution. Surprisingly, this can happen even when the surrogate data is unrelated to the original ones. We trace back this behavior to the classical Stein's paradox. $(ii)$ In order to reap the benefit of surrogate data, it is crucial to use optimally weighted ERM. $(iii)$ The test error of models trained on mixtures of real and surrogate data is approximately described by a scaling law. This scaling law can be used to predict the optimal weighting scheme, and to choose the amount of surrogate data to add.

cs.LG↗

arXiv2024

Language Models and Retrieval Augmented Generation for Automated Structured Data Extraction from Diagnostic Reports

Purpose: To develop and evaluate an automated system for extracting structured clinical information from unstructured radiology and pathology reports using open-weights large language models (LMs) and retrieval augmented generation (RAG), and to assess the effects of model configuration variables on extraction performance. Methods and Materials: The study utilized two datasets: 7,294 radiology reports annotated for Brain Tumor Reporting and Data System (BT-RADS) scores and 2,154 pathology reports annotated for isocitrate dehydrogenase (IDH) mutation status. An automated pipeline was developed to benchmark the performance of various LMs and RAG configurations. The impact of model size, quantization, prompting strategies, output formatting, and inference parameters was systematically evaluated. Results: The best performing models achieved over 98% accuracy in extracting BT-RADS scores from radiology reports and over 90% for IDH mutation status extraction from pathology reports. The top model being medical fine-tuned llama3. Larger, newer, and domain fine-tuned models consistently outperformed older and smaller models. Model quantization had minimal impact on performance. Few-shot prompting significantly improved accuracy. RAG improved performance for complex pathology reports but not for shorter radiology reports. Conclusions: Open LMs demonstrate significant potential for automated extraction of structured clinical data from unstructured clinical reports with local privacy-preserving application. Careful model selection, prompt engineering, and semi-automated optimization using annotated data are critical for optimal performance. These approaches could be reliable enough for practical use in research workflows, highlighting the potential for human-machine collaboration in healthcare data extraction.

cs.CL↗

arXiv2024

A Physics-Enforced Neural Network to Predict Polymer Melt Viscosity

Achieving superior polymeric components through additive manufacturing (AM) relies on precise control of rheology. One key rheological property particularly relevant to AM is melt viscosity ($η$). Melt viscosity is influenced by polymer chemistry, molecular weight ($M_w$), polydispersity, induced shear rate ($\dotγ$), and processing temperature ($T$). The relationship of $η$ with $M_w$, $\dotγ$, and $T$ may be captured by parameterized equations. Several physical experiments are required to fit the parameters, so predicting $η$ of a new polymer material in unexplored physical domains is a laborious process. Here, we develop a Physics-Enforced Neural Network (PENN) model that predicts the empirical parameters and encodes the parametrized equations to calculate $η$ as a function of polymer chemistry, $M_w$, polydispersity, $\dotγ$, and $T$. We benchmark our PENN against physics-unaware Artificial Neural Network (ANN) and Gaussian Process Regression (GPR) models. Finally, we demonstrate that the PENN offers superior values of $η$ when extrapolating to unseen values of $M_w$, $\dotγ$, and $T$ for sparsely seen polymers.

cs.CE↗

arXiv2024

Diffusion-ES: Gradient-free Planning with Diffusion for Autonomous Driving and Zero-Shot Instruction Following

Diffusion models excel at modeling complex and multimodal trajectory distributions for decision-making and control. Reward-gradient guided denoising has been recently proposed to generate trajectories that maximize both a differentiable reward function and the likelihood under the data distribution captured by a diffusion model. Reward-gradient guided denoising requires a differentiable reward function fitted to both clean and noised samples, limiting its applicability as a general trajectory optimizer. In this paper, we propose DiffusionES, a method that combines gradient-free optimization with trajectory denoising to optimize black-box non-differentiable objectives while staying in the data manifold. Diffusion-ES samples trajectories during evolutionary search from a diffusion model and scores them using a black-box reward function. It mutates high-scoring trajectories using a truncated diffusion process that applies a small number of noising and denoising steps, allowing for much more efficient exploration of the solution space. We show that DiffusionES achieves state-of-the-art performance on nuPlan, an established closed-loop planning benchmark for autonomous driving. Diffusion-ES outperforms existing sampling-based planners, reactive deterministic or diffusion-based policies, and reward-gradient guidance. Additionally, we show that unlike prior guidance methods, our method can optimize non-differentiable language-shaped reward functions generated by few-shot LLM prompting. When guided by a human teacher that issues instructions to follow, our method can generate novel, highly complex behaviors, such as aggressive lane weaving, which are not present in the training data. This allows us to solve the hardest nuPlan scenarios which are beyond the capabilities of existing trajectory optimization methods and driving policies.

cs.LG↗

arXiv2024

ODIN: A Single Model for 2D and 3D Segmentation

State-of-the-art models on contemporary 3D segmentation benchmarks like ScanNet consume and label dataset-provided 3D point clouds, obtained through post processing of sensed multiview RGB-D images. They are typically trained in-domain, forego large-scale 2D pre-training and outperform alternatives that featurize the posed RGB-D multiview images instead. The gap in performance between methods that consume posed images versus post-processed 3D point clouds has fueled the belief that 2D and 3D perception require distinct model architectures. In this paper, we challenge this view and propose ODIN (Omni-Dimensional INstance segmentation), a model that can segment and label both 2D RGB images and 3D point clouds, using a transformer architecture that alternates between 2D within-view and 3D cross-view information fusion. Our model differentiates 2D and 3D feature operations through the positional encodings of the tokens involved, which capture pixel coordinates for 2D patch tokens and 3D coordinates for 3D feature tokens. ODIN achieves state-of-the-art performance on ScanNet200, Matterport3D and AI2THOR 3D instance segmentation benchmarks, and competitive performance on ScanNet, S3DIS and COCO. It outperforms all previous works by a wide margin when the sensed 3D point cloud is used in place of the point cloud sampled from 3D mesh. When used as the 3D perception engine in an instructable embodied agent architecture, it sets a new state-of-the-art on the TEACh action-from-dialogue benchmark. Our code and checkpoints can be found at the project website (https://odin-seg.github.io).

cs.CV↗

arXiv2024

LatticeGraphNet: A two-scale graph neural operator for simulating lattice structures

This study introduces a two-scale Graph Neural Operator (GNO), namely, LatticeGraphNet (LGN), designed as a surrogate model for costly nonlinear finite-element simulations of three-dimensional latticed parts and structures. LGN has two networks: LGN-i, learning the reduced dynamics of lattices, and LGN-ii, learning the mapping from the reduced representation onto the tetrahedral mesh. LGN can predict deformation for arbitrary lattices, therefore the name operator. Our approach significantly reduces inference time while maintaining high accuracy for unseen simulations, establishing the use of GNOs as efficient surrogate models for evaluating mechanical responses of lattices and structures.

cs.LG↗

arXiv2024

Energy-based Models are Zero-Shot Planners for Compositional Scene Rearrangement

Language is compositional; an instruction can express multiple relation constraints to hold among objects in a scene that a robot is tasked to rearrange. Our focus in this work is an instructable scene-rearranging framework that generalizes to longer instructions and to spatial concept compositions never seen at training time. We propose to represent language-instructed spatial concepts with energy functions over relative object arrangements. A language parser maps instructions to corresponding energy functions and an open-vocabulary visual-language model grounds their arguments to relevant objects in the scene. We generate goal scene configurations by gradient descent on the sum of energy functions, one per language predicate in the instruction. Local vision-based policies then re-locate objects to the inferred goal locations. We test our model on established instruction-guided manipulation benchmarks, as well as benchmarks of compositional instructions we introduce. We show our model can execute highly compositional instructions zero-shot in simulation and in the real world. It outperforms language-to-action reactive policies and Large Language Model planners by a large margin, especially for long instructions that involve compositions of multiple spatial concepts. Simulation and real-world robot execution videos, as well as our code and datasets are publicly available on our website: https://ebmplanner.github.io.

cs.RO↗

arXiv2023

Generating Drug Repurposing Hypotheses through the Combination of Disease-Specific Hypergraphs

The drug development pipeline for a new compound can last 10-20 years and cost over 10 billion. Drug repurposing offers a more time- and cost-effective alternative. Computational approaches based on biomedical knowledge graph representations have recently yielded new drug repurposing hypotheses. In this study, we present a novel, disease-specific hypergraph representation learning technique to derive contextual embeddings of biological pathways of various lengths but that all start at any given drug and all end at the disease of interest. Further, we extend this method to multi-disease hypergraphs. To determine the repurposing potential of each of the 1,522 drugs, we derive drug-specific distributions of cosine similarity values and ultimately consider the median for ranking. Cosine similarity values are computed between (1) all biological pathways starting at the considered drug and ending at the disease of interest and (2) all biological pathways starting at drugs currently prescribed against that disease and ending at the disease of interest. We illustrate our approach with Alzheimer's disease (AD) and two of its risk factors: hypertension (HTN) and type 2 diabetes (T2D). We compare each drug's rank across four hypergraph settings (single- or multi-disease): AD only, AD + HTN, AD + T2D, and AD + HTN + T2D. Notably, our framework led to the identification of two promising drugs whose repurposing potential was significantly higher in hypergraphs combining two diseases: dapagliflozin (antidiabetic; moved up, from top 32$\%$ to top 7$\%$, across all considered drugs) and debrisoquine (antihypertensive; moved up, from top 76$\%$ to top 23$\%$). Our approach serves as a hypothesis generation tool, to be paired with a validation pipeline relying on laboratory experiments and semi-automated parsing of the biomedical literature.

q-bio.BM↗

arXiv2023

Detecting Causality with Symplectic Quandles

We investigate the capability of Symplectic quandles to detect causality for (2+1)-dimensional globally hyperbolic spacetimes (X). Allen and Swenberg showed that Alexander-Conway polynomial is insufficient to distinguish connected sum of two Hopf links from the links in the family of Allen-Swenberg 2-sky like links, suggesting that it can not always detect causality in X. We find that symplectic quandles, combined with Alexander-Conway polynomial, can distinguish these two type of links, thereby suggesting their ability to detect causality in X. The fact that symplectic quandles can capture causality in the Allen-Swenberg example is intriguing since the theorem of Chernov and Nemirovski, which states that Legendrian linking equals causality, is proved using Contact Geometry methods.

math.GT↗

arXiv2023

Linear Regression using Heterogeneous Data Batches

In many learning applications, data are collected from multiple sources, each providing a \emph{batch} of samples that by itself is insufficient to learn its input-output relationship. A common approach assumes that the sources fall in one of several unknown subgroups, each with an unknown input distribution and input-output relationship. We consider one of this setup's most fundamental and important manifestations where the output is a noisy linear combination of the inputs, and there are $k$ subgroups, each with its own regression vector. Prior work~\cite{kong2020meta} showed that with abundant small-batches, the regression vectors can be learned with only few, $\tildeΩ( k^{3/2})$, batches of medium-size with $\tildeΩ(\sqrt k)$ samples each. However, the paper requires that the input distribution for all $k$ subgroups be isotropic Gaussian, and states that removing this assumption is an ``interesting and challenging problem". We propose a novel gradient-based algorithm that improves on the existing results in several ways. It extends the applicability of the algorithm by: (1) allowing the subgroups' underlying input distributions to be different, unknown, and heavy-tailed; (2) recovering all subgroups followed by a significant proportion of batches even for infinite $k$; (3) removing the separation requirement between the regression vectors; (4) reducing the number of batches and allowing smaller batch sizes.

cs.LG↗

arXiv2023

Supply chain emission estimation using large language models

Large enterprises face a crucial imperative to achieve the Sustainable Development Goals (SDGs), especially goal 13, which focuses on combating climate change and its impacts. To mitigate the effects of climate change, reducing enterprise Scope 3 (supply chain emissions) is vital, as it accounts for more than 90\% of total emission inventories. However, tracking Scope 3 emissions proves challenging, as data must be collected from thousands of upstream and downstream suppliers.To address the above mentioned challenges, we propose a first-of-a-kind framework that uses domain-adapted NLP foundation models to estimate Scope 3 emissions, by utilizing financial transactions as a proxy for purchased goods and services. We compared the performance of the proposed framework with the state-of-art text classification models such as TF-IDF, word2Vec, and Zero shot learning. Our results show that the domain-adapted foundation model outperforms state-of-the-art text mining techniques and performs as well as a subject matter expert (SME). The proposed framework could accelerate the Scope 3 estimation at Enterprise scale and will help to take appropriate climate actions to achieve SDG 13.

cs.CL↗