Lav R. Varshney

Moulik Choraria, Xinbo Wu, Sourya Basu et al. · amazon-science

General purpose Vision Language Models (VLMs) have received tremendous interest in recent years, owing to their ability to learn rich vision-language correlations as well as their broad zero-shot competencies. One immensely popular line of work utilizes frozen unimodal models, by bridging vision representations to language using a trainable module called the QFormer. However, this method relies heavily on large-scale multimodal pretraining with huge computational overheads. To that end, we propose a more efficient framework for QFormer-based vision-language alignment. Our key idea relies on the observation that QFormer latents correspond more strongly to the frozen LLM's intermediate latent space. Consequently, instead of using QFormer latents as inputs to the LLM, we alter the framework by using the latents to directly condition the LLM latent space for image-to-text generation. We demonstrate the effectiveness of our approach against existing baselines in improving the efficiency of vision-language pretraining.

Sourya Basu, Prasanna Sattigeri, Karthikeyan Natesan Ramamurthy et al.

We introduce equi-tuning, a novel fine-tuning method that transforms (potentially non-equivariant) pretrained models into group equivariant models while incurring minimum $L_2$ loss between the feature representations of the pretrained and the equivariant models. Large pretrained models can be equi-tuned for different groups to satisfy the needs of various downstream tasks. Equi-tuned models benefit from both group equivariance as an inductive bias and semantic priors from pretrained models. We provide applications of equi-tuning on three different tasks: image classification, compositional generalization in language, and fairness in natural language generation (NLG). We also provide a novel group-theoretic definition for fairness in NLG. The effectiveness of this definition is shown by testing it against a standard empirical method of fairness in NLG. We provide experimental results for equi-tuning using a variety of pretrained models: Alexnet, Resnet, VGG, and Densenet for image classification; RNNs, GRUs, and LSTMs for compositional generalization; and GPT2 for fairness in NLG. We test these models on benchmark datasets across all considered tasks to show the generality and effectiveness of the proposed method.

Babak Hemmatian, Lav R. Varshney

Recent work demonstrates a bias in the GPT-3 model towards generating violent text completions when prompted about Muslims, compared with Christians and Hindus. Two pre-registered replication attempts, one exact and one approximate, found only the weakest bias in the more recent Instruct Series version of GPT-3, fine-tuned to eliminate biased and toxic outputs. Few violent completions were observed. Additional pre-registered experiments, however, showed that using common names associated with the religions in prompts yields a highly significant increase in violent completions, also revealing a stronger second-order bias against Muslims. Names of Muslim celebrities from non-violent domains resulted in relatively fewer violent completions, suggesting that access to individualized information can steer the model away from using stereotypes. Nonetheless, content analysis revealed religion-specific violent themes containing highly offensive ideas regardless of prompt format. Our results show the need for additional debiasing of large language models to address higher-order schemas and associations.

Xiou Ge, Richard T. Goodwin, Haizi Yu et al.

Concrete is the most widely used engineered material in the world with more than 10 billion tons produced annually. Unfortunately, with that scale comes a significant burden in terms of energy, water, and release of greenhouse gases and other pollutants; indeed 8% of worldwide carbon emissions are attributed to the production of cement, a key ingredient in concrete. As such, there is interest in creating concrete formulas that minimize this environmental burden, while satisfying engineering performance requirements including compressive strength. Specifically for computing, concrete is a major ingredient in the construction of data centers. In this work, we use conditional variational autoencoders (CVAEs), a type of semi-supervised generative artificial intelligence (AI) model, to discover concrete formulas with desired properties. Our model is trained just using a small open dataset from the UCI Machine Learning Repository joined with environmental impact data from standard lifecycle analysis. Computational predictions demonstrate CVAEs can design concrete formulas with much lower carbon requirements than existing formulations while meeting design requirements. Next we report laboratory-based compressive strength experiments for five AI-generated formulations, which demonstrate that the formulations exceed design requirements. The resulting formulations were then used by Ozinga Ready Mix -- a concrete supplier -- to generate field-ready concrete formulations, based on local conditions and their expertise in concrete design. Finally, we report on how these formulations were used in the construction of buildings and structures in a Meta data center in DeKalb, IL, USA. Results from field experiments as part of this real-world deployment corroborate the efficacy of AI-generated low-carbon concrete mixes.

Xinbo Wu, Lav R. Varshney

The Transformer architecture has become prominent in developing large causal language models. However, mechanisms to explain its capabilities are not well understood. Focused on the training process, here we establish a meta-learning view of the Transformer architecture when trained for the causal language modeling task, by explicating an inner optimization process within the Transformer. Further, within the inner optimization, we discover and theoretically analyze a special characteristic of the norms of learned token representations within Transformer-based causal language models. Our analysis is supported by experiments in various settings.

Sourya Basu, Moulik Choraria, Lav R. Varshney

We find limits to the Transformer architecture for language modeling and show it has a universal prediction property in an information-theoretic sense. We further analyze performance in non-asymptotic data regimes to understand the role of various components of the Transformer architecture, especially in the context of data-efficient training. We validate our theoretical analysis with experiments on both synthetic and real datasets.

Babak Hemmatian, Razan Baltaji, Lav R. Varshney

Abid et al. (2021) showed a tendency in GPT-3 to generate mostly violent completions when prompted about Muslims, compared with other religions. Two pre-registered replication attempts found few violent completions and only a weak anti-Muslim bias in the more recent InstructGPT, fine-tuned to eliminate biased and toxic outputs. However, more pre-registered experiments showed that using common names associated with the religions in prompts increases several-fold the rate of violent completions, revealing a significant second-order anti-Muslim bias. ChatGPT showed a bias many times stronger regardless of prompt format, suggesting that the effects of debiasing were reduced with continued model development. Our content analysis revealed religion-specific themes containing offensive stereotypes across all experiments. Our results show the need for continual de-biasing of models in ways that address both explicit and higher-order associations.

Akhil Bhimaraju, Eliot W. Robson, Lav R. Varshney et al.

We consider the fractional influence maximization problem, i.e., identifying users on a social network to be incentivized with potentially partial discounts to maximize the influence on the network. The larger the discount given to a user, the higher the likelihood of its activation (adopting a new product or innovation), who then attempts to activate its neighboring users, causing a cascade effect of influence through the network. Our goal is to devise efficient algorithms that assign initial discounts to the network's users to maximize the total number of activated users at the end of the cascade, subject to a constraint on the total sum of discounts given. In general, the activation likelihood could be any non-decreasing function of the discount, whereas, our focus lies on the case when the activation likelihood is an affine function of the discount, potentially varying across different users. As this problem is shown to be NP-hard, we propose and analyze an efficient (1-1/e)-approximation algorithm. Furthermore, we run experiments on real-world social networks to show the performance and scalability of our method.

Seyed Mohammad Azimi-Abarghouyi, Lav R. Varshney

This paper introduces a federated learning framework that enables over-the-air computation via digital communications, using a new joint source-channel coding scheme. Without relying on channel state information at devices, this scheme employs lattice codes to both quantize model parameters and exploit interference from the devices. We propose a novel receiver structure at the server, designed to reliably decode an integer combination of the quantized model parameters as a lattice point for the purpose of aggregation. We present a mathematical approach to derive a convergence bound for the proposed scheme and offer design remarks. In this context, we suggest an aggregation metric and a corresponding algorithm to determine effective integer coefficients for the aggregation in each communication round. Our results illustrate that, regardless of channel dynamics and data heterogeneity, our scheme consistently delivers superior learning accuracy across various parameters and markedly surpasses other over-the-air methodologies.

Moulik Choraria, Ibtihal Ferwana, Ankur Mani et al.

Learning models that are robust to distribution shifts is a key concern in the context of their real-life applicability. Invariant Risk Minimization (IRM) is a popular framework that aims to learn robust models from multiple environments. The success of IRM requires an important assumption: the underlying causal mechanisms/features remain invariant across environments. When not satisfied, we show that IRM can over-constrain the predictor and to remedy this, we propose a relaxation via $\textit{partial invariance}$. In this work, we theoretically highlight the sub-optimality of IRM and then demonstrate how learning from a partition of training domains can help improve invariant models. Several experiments, conducted both in linear settings as well as with deep neural networks on tasks over both language and image data, allow us to verify our conclusions.

Xinbo Wu, Max Hartman, Vidhata Arjun Jayaraman et al.

Large language models (LLMs) and multimodal models (MMs) have exhibited impressive capabilities in various domains, particularly in general language understanding and visual reasoning. However, these models, trained on massive data, may not be finely optimized for specific tasks triggered by instructions. Continual instruction tuning is crucial to adapt a large model to evolving tasks and domains, ensuring their effectiveness and relevance across a wide range of applications. In the context of continual instruction tuning, where models are sequentially trained on different tasks, catastrophic forgetting can occur, leading to performance degradation on previously learned tasks. This work addresses the catastrophic forgetting in continual instruction learning through a switching mechanism for routing computations to parameter-efficient tuned models. We demonstrate the effectiveness of our method through experiments on continual instruction tuning of different natural language generation tasks and vision-language tasks. We also showcase the advantages of our proposed method in terms of efficiency, scalability, portability, and privacy preservation.

Razan Baltaji, Sourya Basu, Lav R. Varshney

Constructing model-agnostic group equivariant networks, such as equitune (Basu et al., 2023b) and its generalizations (Kim et al., 2023), can be computationally expensive for large product groups. We address this problem by providing efficient model-agnostic equivariant designs for two related problems: one where the network has multiple inputs each with potentially different groups acting on them, and another where there is a single input but the group acting on it is a large product group. For the first design, we initially consider a linear model and characterize the entire equivariant space that satisfies this constraint. This characterization gives rise to a novel fusion layer between different channels that satisfies an invariance-symmetry (IS) constraint, which we call an IS layer. We then extend this design beyond linear models, similar to equitune, consisting of equivariant and IS layers. We also show that the IS layer is a universal approximator of invariant-symmetric functions. Inspired by the first design, we use the notion of the IS property to design a second efficient model-agnostic equivariant design for large product groups acting on a single input. For the first design, we provide experiments on multi-image classification where each view is transformed independently with transformations such as rotations. We find equivariant models are robust to such transformations and perform competitively otherwise. For the second design, we consider three applications: language compositionality on the SCAN dataset to product groups; fairness in natural language generation from GPT-2 to address intersectionality; and robust zero-shot image classification with CLIP. Overall, our methods are simple and general, competitive with equitune and its variants, while also being computationally more efficient.

Anuj K. Nayak, Paul G. Baity, Peter J. Love et al.

Fault-tolerant quantum computation demands extremely low logical error rates, yet superconducting qubit arrays are subject to radiation-induced correlated noise arising from cosmic-ray muon-generated quasiparticles. The quasiparticle density is unknown and time-varying, resulting in a mismatch between the true noise statistics and the priors assumed by standard decoders, and consequently, degraded logical performance. We formalize joint noise sensing and decoding using syndrome measurements by modeling the QP density as a latent variable, which governs correlation in physical errors and syndrome measurements. Starting from a variational expectation--maximization approach, we derive an iterative algorithm that alternates between QP density estimation and syndrome-based decoding under the updated noise model. Simulations of surface-code and bivariate bicycle quantum memory under radiation-induced correlated noise demonstrate a measurable reduction in logical error probability relative to baseline decoding with a uniform prior. Beyond improved decoding performance, the inferred QP density provides diagnostic information relevant to device characterization, shielding, and chip design. These results indicate that integrating physical noise estimation into decoding can mitigate correlated noise effects and relax effective error-rate requirements for fault-tolerant quantum computation.

Xinbo Wu, Huan Zhang, Abhishek Umrawal et al.

As large language models grow increasingly capable, concerns about their safe deployment have intensified. While numerous alignment strategies aim to restrict harmful behavior, these defenses can still be circumvented through carefully designed adversarial prompts. In this work, we introduce a theoretical framework that formalizes a game between an attacker and a defender. Within this framework, we design a theoretical best-response attack strategy and show that it is closely related to many existing adversarial prompting methods. We further analyze the resulting game, characterize its equilibria, and reveal inherent advantages for the attacker. Drawing on our theoretical analysis, we also derive a provably optimal defense strategy. Empirically, we evaluate a practical instantiation of the theoretically optimal attack and observe stronger performance relative to existing adversarial prompting approaches in diverse settings encompassing different LLMs and benchmarks.

Benjamin D. Kim, Lav R. Varshney, Daniel Alabi

We study black-box auditing for machine learning algorithms that claim R \ 'enyi differential privacy (RDP) guarantees. We introduce an auditing framework, based on hypothesis testing, that directly estimates Rényi divergence between neighboring executions using the Donsker-Varadhan (DV) variational estimator. Our analysis yields explicit and non-asymptotic confidence intervals for RDP auditing via class-restricted DV estimators, separating statistical estimation error from algorithmic privacy leakage. We prove matching minimax lower bounds showing that, up to logarithmic factors, our sample-complexity guarantees are information-theoretically optimal, thereby establishing the first optimal guarantees for auditing RDP via DV estimators. Empirically, we instantiate our framework for auditing DP-SGD in a fully black-box setting. Across MNIST and CIFAR-10, and over a wide range of privacy regimes, our auditors produce a strong overall improvement on empirical RDP lower bounds compared to prior state-of-the-art black-box methods especially at small and moderate Rényi orders where accurate auditing is most challenging.

Vignesh Sundaresha, Akash Haridas, Vikram Appia et al.

Image generation has emerged as a mainstream application of large generative models. Just as test-time compute and reasoning have improved language model capabilities, similar benefits have been observed for image generation models. In particular, searching over noise samples for diffusion and flow models has been shown to scale well with test-time compute. While recent works explore allocating non-uniform inference-compute budgets across denoising steps, existing approaches rely on greedy heuristics and often allocate the compute budget ineffectively. In this work, we study this problem and propose a simple fix. We propose Verifier-Threshold, which automatically reallocates test-time compute and delivers substantial efficiency improvements. For the same performance on the GenEval benchmark, we achieve a 2-4x reduction in computational time over the state-of-the-art method.

Raghav Singhal, Kaustubh Ponkshe, Rohit Vartak et al.

Low-Rank Adaptation (LoRA) has become ubiquitous for efficiently fine-tuning foundation models. However, federated fine-tuning using LoRA is challenging due to suboptimal updates arising from traditional federated averaging of individual adapters. Existing solutions either incur prohibitively high communication cost that scales linearly with the number of clients or suffer from performance degradation due to limited expressivity. We introduce Federated Silver Bullet (Fed-SB), a novel approach for federated fine-tuning of LLMs using LoRA-SB, a recently proposed low-rank adaptation method. LoRA-SB optimally aligns the optimization trajectory with the ideal low-rank full fine-tuning projection by learning a small square matrix (R) between adapters B and A, keeping other components fixed. Direct averaging of R guarantees exact updates, substantially reducing communication cost, which remains independent of the number of clients, and enables scalability. Fed-SB achieves state-of-the-art performance across commonsense reasoning, arithmetic reasoning, and language inference tasks while reducing communication costs by up to 230x. In private settings, Fed-SB further improves performance by (1) reducing trainable parameters, thereby lowering the noise required for differential privacy and (2) avoiding noise amplification introduced by other methods. Overall, Fed-SB offers a state-of-the-art, efficient, and scalable solution for both private and non-private federated fine-tuning. Our code is publicly available at: https://github.com/CERT-Lab/fed-sb.

Kalyan Cherukuri, Lav R. Varshney

Large language models (LLMs) hallucinate: they produce fluent outputs that are factually incorrect. We present a geometric dynamical systems framework in which hallucinations arise from task-dependent basin structure in latent space. Using autoregressive hidden-state trajectories across multiple open-source models and benchmarks, we find that separability is strongly task-dependent rather than universal: factoid settings can show clearer basin separation, whereas summarization and misconception-heavy settings are typically less stable and often overlap. We formalize this behavior with task-complexity and multi-basin theorems, characterize basin emergence in L-layer transformers, and show that geometry-aware steering can reduce hallucination probability without retraining.

Anita Keshmirian, Razan Baltaji, Babak Hemmatian et al.

Moral judgment is integral to large language models' (LLMs) social reasoning. As multi-agent systems gain prominence, it becomes crucial to understand how LLMs function when collaborating compared to operating as individual agents. In human moral judgment, group deliberation leads to a Utilitarian Boost: a tendency to endorse norm violations that inflict harm but maximize benefits for the greatest number of people. We study whether a similar dynamic emerges in multi-agent LLM systems. We test six models on well-established sets of moral dilemmas across two conditions: (1) Solo, where models reason independently, and (2) Group, where they engage in multi-turn discussions in pairs or triads. In personal dilemmas, where agents decide whether to directly harm an individual for the benefit of others, all models rated moral violations as more acceptable when part of a group, demonstrating a Utilitarian Boost similar to that observed in humans. However, the mechanism for the Boost in LLMs differed: While humans in groups become more utilitarian due to heightened sensitivity to decision outcomes, LLM groups showed either reduced sensitivity to norms or enhanced impartiality. We report model differences in when and how strongly the Boost manifests. We also discuss prompt and agent compositions that enhance or mitigate the effect. We end with a discussion of the implications for AI alignment, multi-agent design, and artificial moral reasoning. Code available at: https://github.com/baltaci-r/MoralAgents

Austin R. Ellis-Mohr, Max Hartman, Lav R. Varshney

Large reasoning models (LRMs) have heterogeneous inference energy costs based on which model is used and how much it reasons. To reduce energy, it is important to choose the right LRM and operate it in the right way. As a result, the performance of systems that dispatch tasks to different individual LRMs depend on the balance between mean energy provisioning and stochastic fluctuations. The critical regime is the unique operating point at which neither auxiliary energy nor baseline energy is systematically wasted. Increasing baseline supply shifts the system toward persistent over-supply and baseline-energy waste, while reducing supply induces persistent reliance on auxiliary energy. Yet in this regime, performance remains volatility-limited and so a second-order characterization provides further insights that we develop. Here, performance is governed by how variability is absorbed across time, models, and execution choices. This perspective highlights variance-aware routing and dispatch as a principled design axis, and provides a theoretical basis for developing energy-aware model routing policies. Routing behavior is characterized when dispatch policies are based on training-compute and inference-compute scaling laws for LRMs.

Jesse Vig, Ali Madani, Lav R. Varshney et al.

Transformer architectures have proven to learn useful representations for protein classification and generation tasks. However, these representations present challenges in interpretability. In this work, we demonstrate a set of methods for analyzing protein Transformer models through the lens of attention. We show that attention: (1) captures the folding structure of proteins, connecting amino acids that are far apart in the underlying sequence, but spatially close in the three-dimensional structure, (2) targets binding sites, a key functional component of proteins, and (3) focuses on progressively more complex biophysical properties with increasing layer depth. We find this behavior to be consistent across three Transformer architectures (BERT, ALBERT, XLNet) and two distinct protein datasets. We also present a three-dimensional visualization of the interaction between attention and protein structure. Code for visualization and analysis is available at https://github.com/salesforce/provis.

Nitish Shirish Keskar, Bryan McCann, Lav R. Varshney et al.

Large-scale language models show promising text generation capabilities, but users cannot easily control particular aspects of the generated text. We release CTRL, a 1.63 billion-parameter conditional transformer language model, trained to condition on control codes that govern style, content, and task-specific behavior. Control codes were derived from structure that naturally co-occurs with raw text, preserving the advantages of unsupervised learning while providing more explicit control over text generation. These codes also allow CTRL to predict which parts of the training data are most likely given a sequence. This provides a potential method for analyzing large amounts of data via model-based source attribution. We have released multiple full-sized, pretrained versions of CTRL at https://github.com/salesforce/ctrl.

Royce Moon, Lav R. Varshney

Agentic frameworks are the software layer through which AI agents act in the world. Existing safety methods intervene on the model and therefore remain conditional on unverifiable properties of learned behavior. We introduce containment verification, which locates safety guarantees in the agentic framework itself. Under havoc oracle semantics, the AI is modeled as an unconstrained oracle ranging over the entire typed action space, and the verified containment layer must enforce the boundary policy for every possible AI output. For boundary-enforceable properties, expressed over modeled boundary events, action arguments, and state, we prove a universal guarantee by forward-simulation refinement and mechanize it in Dafny. We instantiate the paradigm by verifying PocketFlow, a minimalist agentic LLM framework, and use an agentic synthesis pipeline to generate the specification, operational model, and refinement proof under an information barrier against tautological specifications. To our knowledge, this is the first deductive formal verification of an agentic framework, and its guarantee is invariant to model capability over the modeled typed action boundary.

Moulik Choraria, Argyrios Gerogiannis, Vidhata Jayaraman et al.

Hopfield networks and their generalizations have established deep connections among biological associative memories, statistical physics, and transformers. Yet most models treat retrieval as a fixed query-to-memory mapping, ignoring the role of external context in recall. In this work, we propose a two-stage associative memory architecture, wherein a context-gate subcircuit reshapes the retrieval energy landscape before and during recall. We show theoretically that context gating increases inter-memory separation while inducing sparsity, translating into exponential improvements in retrieval. Crucially, we prove that the system admits a unique self-consistent fixed point, revealing that the resulting retrieval state is driven by both a direct contextual bias and a second-order retrieval-gate feedback loop. We then bridge this theory to transformers; specifically, we evaluate a first-order approximation on Llama-3, confirming that in-context learning acts as context-gated retrieval. Native dynamics mirror our theory: context localizes a memory subspace, enabling the zero-shot query to cleanly discriminate. Ultimately, this framework provides a mechanistic link between associative memory theory and LLM phenomenology.

Avi Bagchi, Akhil Bhimaraju, Moulik Choraria et al.

Watermarking has emerged as a promising technique to track AI-generated content and differentiate it from authentic human creations. While prior work extensively studies watermarking for autoregressive large language models (LLMs) and image diffusion models, none address discrete diffusion language models, which are becoming popular due to their high inference throughput. In this paper, we introduce the first watermarking method for discrete diffusion models by applying the distribution-preserving Gumbel-max trick at every diffusion step and seeding the randomness with the sequence index to enable reliable detection. We experimentally demonstrate that our scheme is reliably detectable on state-of-the-art diffusion language models and analytically prove that it is distortion-free with an exponentially decaying probability of false detection in the token sequence length.

Nghia D. Nguyen, Pablo Robles-Granda, Lav R. Varshney

Counterfactual estimation over time is important in various applications, such as personalized medicine. However, time-dependent confounding bias in observational data still poses a significant challenge in achieving accurate and efficient estimation. We introduce causal autoencoding and treatment conditioning (CAETC), a novel method for this problem. Built on adversarial representation learning, our method leverages an autoencoding architecture to learn a partially invertible and treatment-invariant representation, where the outcome prediction task is cast as applying a treatment-specific conditioning on the representation. Our design is independent of the underlying sequence model and can be applied to existing architectures such as long short-term memories (LSTMs) or temporal convolution networks (TCNs). We conduct extensive experiments on synthetic, semi-synthetic, and real-world data to demonstrate that CAETC yields significant improvement in counterfactual estimation over existing methods.

Saurabh Jha, Rohan Arora, Yuji Watanabe et al. · ibm-research

Realizing the vision of using AI agents to automate critical IT tasks depends on the ability to measure and understand effectiveness of proposed solutions. We introduce ITBench, a framework that offers a systematic methodology for benchmarking AI agents to address real-world IT automation tasks. Our initial release targets three key areas: Site Reliability Engineering (SRE), Compliance and Security Operations (CISO), and Financial Operations (FinOps). The design enables AI researchers to understand the challenges and opportunities of AI agents for IT automation with push-button workflows and interpretable metrics. ITBench includes an initial set of 94 real-world scenarios, which can be easily extended by community contributions. Our results show that agents powered by state-of-the-art models resolve only 13.8% of SRE scenarios, 25.2% of CISO scenarios, and 0% of FinOps scenarios. We expect ITBench to be a key enabler of AI-driven IT automation that is correct, safe, and fast.

Max Hartman, Vidhata Jayaraman, Moulik Choraria et al.

Frontier models push the boundaries of what is learnable at extreme computational costs, yet distillation via sampling reasoning traces exposes closed-source frontier models to adversarial third parties who can bypass their guardrails and misappropriate their capabilities, raising safety, security, and intellectual privacy concerns. To address this, there is growing interest in building antidistillation methods, which aim to poison reasoning traces to hinder downstream student model learning while maintaining teacher performance. However, current techniques lack theoretical grounding, requiring either heavy fine-tuning or access to student model proxies for gradient based attacks, and often lead to a significant teacher performance degradation. In this work, we present a theoretical formulation of antidistillation as a Stackelberg game, grounding a problem that has so far largely been approached heuristically. Guided by the desired design properties our formulation reveals, we propose \texttt{TraceGuard}, an efficient, post-generation black-box method to poison sentences with high importance for teacher reasoning. Our work offers a scalable solution to share model insights safely, ensuring that the advancement of reasoning capabilities does not come at the cost of intellectual privacy or AI safety alignment.

Xinbo Wu, Lav R. Varshney

Even though large language models (LLMs) have demonstrated remarkable capability in solving various natural language tasks, the capability of an LLM to follow human instructions is still a concern. Recent works have shown great improvements in the instruction-following capability via additional training for instruction-following tasks. However, the mechanisms responsible for effective instruction-following capabilities remain inadequately understood. Here, we introduce a simplified instruction-following task and use synthetic datasets to analyze a Transformer-based causal language model. Our findings suggest that the model learns task-specific information by clustering data within its hidden space, with this clustering process evolving dynamically during learning. We also demonstrate how this phenomenon assists the model in handling unseen instances, and validate our results in a more realistic setting. Furthermore, we present inspired applications regarding pre-training and alignment.

Seyed Mohammad Azimi-Abarghouyi, Lav R. Varshney

This paper introduces a universal federated learning framework that enables over-the-air computation via digital communications, using a new joint source-channel coding scheme. Without relying on channel state information at devices, this scheme employs lattice codes to both quantize model parameters and exploit interference from the devices. A novel two-layer receiver structure at the server is designed to reliably decode an integer combination of the quantized model parameters as a lattice point for the purpose of aggregation. Numerical experiments validate the effectiveness of the proposed scheme. Even with the challenges posed by channel conditions and device heterogeneity, the proposed scheme markedly surpasses other over-the-air FL strategies.

Aishik Sanyal, Samuel Schapiro, Sumuk Shashidhar et al.

Recently, large language models (LLMs) have shown promising abilities to generate novel research ideas in science, a direction which coincides with many foundational principles in computational creativity (CC). In light of these developments, we present an idea generation system named Spark that couples retrieval-augmented idea generation using LLMs with a reviewer model named Judge trained on 600K scientific reviews from OpenReview. Our work is both a system demonstration and intended to inspire other CC researchers to explore grounding the generation and evaluation of scientific ideas within foundational CC principles. To this end, we release the annotated dataset used to train Judge, inviting other researchers to explore the use of LLMs for idea generation and creative evaluations.

Samuel Schapiro, Jonah Black, Lav R. Varshney

Creative processes are typically divided into three types: combinatorial, exploratory, and transformational. Here, we provide a graphical theory of transformational scientific creativity, synthesizing Boden's insight that transformational creativity arises from changes in the "enabling constraints" of a conceptual space and Kuhn's structure of scientific revolutions as resulting from paradigm shifts. We prove that modifications made to axioms of our graphical model have the most transformative potential and then illustrate how several historical instances of transformational creativity can be captured by our framework.

Moulik Choraria, Xinbo Wu, Akhil Bhimaraju et al. · amazon-science

The hyperscaling of data and parameter count in transformer models is yielding diminishing performance improvement, especially when weighed against training costs. Such plateauing underlines a growing need for more efficient finetuning and inference, without sacrificing performance. This is particularly pressing for multimodal learning, where the overhead of processing multimodal tokens alongside language data often limits the practical viability of these systems. In parallel, advances in representation learning and interpretability have deepened our understanding of how such models process and encode information. Notably, recent work has uncovered implicit cross-modal alignment in the deeper layers of large pretrained models. Interestingly, this aligns with our own observations that models naturally defer most cross-modal token interactions to deeper stages of computation. Building on this, we propose a simple modification. Instead of concatenation with the language prompt at the start, we insert multimodal tokens directly into the middle, allowing them to entirely bypass the early layers. Our results with diverse modalities: 1) LLaVA \& BLIP for vision, 2) LTU for audio, and 3) MoLCA for molecular data, indicate that our method reduces computational costs during both training and inference, while at the very least, preserving, if not surpassing the performance of existing baselines. Our work has important implications for scaling and composing pretrained models in a resource-efficient manner.

Alexius Wadell, Anoushka Bhutani, Victor Azumah et al.

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to efficiently navigate chemical space. Scientific foundation models trained on large unlabeled datasets offer a path toward exploring chemical space across diverse application domains. Here we develop MIST, a family of molecular foundation models with up to an order of magnitude more parameters and data than prior works. Trained using a novel tokenization scheme that comprehensively captures nuclear, electronic, and geometric information, MIST learns from a diverse range of molecules. MIST models have been fine-tuned to predict more than 400 structure -- property relationships and match or exceed state-of-the-art performance across benchmarks spanning physiology, electrochemistry, and quantum chemistry. We demonstrate the ability of these models to solve real-world problems across chemical space, including multiobjective electrolyte solvent screening, olfactory perception mapping, isotope half-life prediction, stereochemical reasoning for chiral organometallic compounds, and binary and multi-component mixture property prediction. Probing MIST models using mechanistic interpretability methods reveals identifiable patterns and trends not explicitly present in the training data, suggesting that the models learn generalizable scientific concepts. We formulate hyperparameter-penalized Bayesian neural scaling laws and use them to reduce the computational cost of model development by an order of magnitude. The methods and findings presented here represent a significant step toward accelerating materials discovery, design, and optimization using foundation models and provide valuable guidance for training compute-optimal scientific foundation models.

Max Hartman, Vidhata Jayaraman, Moulik Choraria et al.

Vision-language models (VLMs) achieve incredible performance across a wide range of tasks, but their large size makes inference costly. Recent work shows that selectively skipping VLM layers can improve efficiency with minimal performance loss or even performance improvements. However, this technique remains underused due to the limited understanding of when layer skipping is beneficial. In this paper, we develop a framework that uses information and learning theory to characterize the conditions under which layer skipping enhances efficiency without sacrificing performance. Motivated by these observations, we analyze the evolution of the VLM's hidden representations through the LLM backbone and show that layers with large redundancy as predicted by our framework coincide with those skipped by popular layer-skipping methods in practice, providing a unified theoretical scaffolding for multiple efficient inference techniques. Our experiments demonstrate that skipping such layers yields faster inference that preserves performance, and also show that applying skipping outside these conditions leads to model degradation.

Samuel Schapiro, Sumuk Shashidhar, Alexi Gladstone et al.

Artificial intelligence (AI) systems, and Large Language Models (LLMs) in particular, are increasingly employed for creative tasks like scientific idea generation, constituting a form of generalization from training data unaddressed by existing conceptual frameworks. Despite its similarities to compositional generalization (CG), combinatorial creativity (CC) is an open-ended ability. Instead of evaluating for accuracy or correctness against fixed targets, which would contradict the open-ended nature of CC, we propose a theoretical framework and algorithmic task for evaluating outputs by their degrees of novelty and utility. From here, we make several important empirical contributions: (1) We obtain the first insights into the scaling behavior of creativity for LLMs. (2) We discover that, for fixed compute budgets, there exist optimal model depths and widths for creative ability. (3) We find that the ideation-execution gap, whereby LLMs excel at generating novel scientific ideas but struggle to ensure their practical feasibility, may be explained by a more fundamental novelty-utility tradeoff characteristic of creativity algorithms in general. Importantly, this tradeoff remains persistent even at scale, casting doubt on the long-term creative potential of LLMs in their current form. Together, our conceptual framework and empirical findings provide a foundation for understanding and improving creativity in modern AI models, bridging the gap between human and machine intelligence.

Omkar Tupe, Max Hartman, Lav R. Varshney et al.

We consider federated learning of linearly-parameterized nonlinear systems. We establish theoretical guarantees on the effectiveness of federated nonlinear system identification compared to centralized approaches, demonstrating that the convergence rate improves as the number of clients increases. Although the convergence rates in the linear and nonlinear cases differ only by a constant, this constant depends on the feature map $φ$, which can be carefully chosen in the nonlinear setting to increase excitation and improve performance. We experimentally validate our theory in physical settings where client devices are driven by i.i.d. control inputs and control policies exhibiting i.i.d. random perturbations, ensuring non-active exploration. Experiments use trajectories from nonlinear dynamical systems characterized by real-analytic feature functions, including polynomial and trigonometric components, representative of physical systems including pendulum and quadrotor dynamics. We analyze the convergence behavior of the proposed method under varying noise levels and data distributions. Results show that federated learning consistently improves convergence of any individual client as the number of participating clients increases.

Austin R. Ellis-Mohr, Anuj K. Nayak, Lav R. Varshney

Large language models (LLMs) demand considerable computational, energy, and financial resources during both training and deployment. While scaling laws for training have guided much of the field's recent progress, inference costs now represent a significant and growing component of the overall resource burden, particularly for reasoning-focused models. Existing characterizations of compute-optimality that consider model size, dataset size, and inference tokens in isolation or in fixed combinations risk overlooking more efficient operating points. We introduce directed stochastic skill search (DS3), a general framework that represents inference as stochastic traversal over a learned skill graph. From a simplified yet expressive instantiation, we derive closed-form expressions for task success and compute cost across a wide range of inference strategies -- including chain-of-thought (CoT) and tree-of-thought (ToT) -- enabling comparative analysis as a function of task difficulty and model capability. To that end, we extend a prior first-principles tripartite graph framework of LLM training to incorporate inference, and separately bridge DS3 with empirical methods that characterize LLM scaling behavior. We theoretically recover empirically observed patterns, including: linear accuracy scaling with logarithmic compute; variation in preferred inference strategies as a function of task difficulty and model capability; emergent behavior elicited by reasoning even when performance plateaus under parameter scaling; and both best-of-N (BoN) and majority voting behavior captured within a unified analytical framework. By explicitly characterizing training-inference interdependencies, our framework deepens theoretical understanding and supports principled algorithmic design and resource allocation.

Xinbo Wu, Abhishek Umrawal, Lav R. Varshney

As large language models (LLMs) grow more capable, concerns about their safe deployment have also grown. Although alignment mechanisms have been introduced to deter misuse, they remain vulnerable to carefully designed adversarial prompts. In this work, we present a scalable attack strategy: intent-hiding adversarial prompting, which conceals malicious intent through the composition of skills. We develop a game-theoretic framework to model the interaction between such attacks and defense systems that apply both prompt and response filtering. Our analysis identifies equilibrium points and reveals structural advantages for the attacker. To counter these threats, we propose and analyze a defense mechanism tailored to intent-hiding attacks. Empirically, we validate the attack's effectiveness on multiple real-world LLMs across a range of malicious behaviors, demonstrating clear advantages over existing adversarial prompting techniques.

Anay Pattanaik, Lav R. Varshney

This paper considers an online reinforcement learning algorithm that leverages pre-collected data (passive memory) from the environment for online interaction. We show that using passive memory improves performance and further provide theoretical guarantees for regret that turns out to be near-minimax optimal. Results show that the quality of passive memory determines sub-optimality of the incurred regret. The proposed approach and results hold in both continuous and discrete state-action spaces.

Razan Baltaji, Babak Hemmatian, Lav R. Varshney

Multi-agent AI systems can be used for simulating collective decision-making in scientific and practical applications. They can also be used to introduce a diverse group discussion step in chatbot pipelines, enhancing the cultural sensitivity of the chatbot's responses. These applications, however, are predicated on the ability of AI agents to reliably adopt assigned personas and mimic human interactions. To see whether LLM agents satisfy these requirements, we examine AI agent ensembles engaged in cross-national collaboration and debate by analyzing their private responses and chat transcripts. Our findings suggest that multi-agent discussions can support collective AI decisions that more often reflect diverse perspectives, yet this effect is tempered by the agents' susceptibility to conformity due to perceived peer pressure and occasional challenges in maintaining consistent personas and opinions. Instructions that encourage debate in support of one's opinions rather than collaboration increase the rate of inconstancy. Without addressing the factors we identify, the full potential of multi-agent frameworks for producing more culturally diverse AI outputs or more realistic simulations of group decision-making may remain untapped.

Sourya Basu, Pulkit Katdare, Prasanna Sattigeri et al.

Efficient transfer learning algorithms are key to the success of foundation models on diverse downstream tasks even with limited data. Recent works of Basu et al. (2023) and Kaba et al. (2022) propose group averaging (equitune) and optimization-based methods, respectively, over features from group-transformed inputs to obtain equivariant outputs from non-equivariant neural networks. While Kaba et al. (2022) are only concerned with training from scratch, we find that equitune performs poorly on equivariant zero-shot tasks despite good finetuning results. We hypothesize that this is because pretrained models provide better quality features for certain transformations than others and simply averaging them is deleterious. Hence, we propose λ-equitune that averages the features using importance weights, λs. These weights are learned directly from the data using a small neural network, leading to excellent zero-shot and finetuned results that outperform equitune. Further, we prove that λ-equitune is equivariant and a universal approximator of equivariant functions. Additionally, we show that the method of Kaba et al. (2022) used with appropriate loss functions, which we call equizero, also gives excellent zero-shot and finetuned performance. Both equitune and equizero are special cases of λ-equitune. To show the simplicity and generality of our method, we validate on a wide range of diverse applications and models such as 1) image classification using CLIP, 2) deep Q-learning, 3) fairness in natural language generation (NLG), 4) compositional generalization in languages, and 5) image classification using pretrained CNNs such as Resnet and Alexnet.

Ibtihal Ferwana, Suyoung Park, Ting-Yi Wu et al.

Discontinuities can be fairly arbitrary but also cause a significant impact on outcomes in larger systems. Indeed, their arbitrariness is why they have been used to infer causal relationships among variables in numerous settings. Regression discontinuity from econometrics assumes the existence of a discontinuous variable that splits the population into distinct partitions to estimate the causal effects of a given phenomenon. Here we consider the design of partitions for a given discontinuous variable to optimize a certain effect previously studied using regression discontinuity. To do so, we propose a quantization-theoretic approach to optimize the effect of interest, first learning the causal effect size of a given discontinuous variable and then applying dynamic programming for optimal quantization design of discontinuities to balance the gain and loss in that effect size. We also develop a computationally-efficient reinforcement learning algorithm for the dynamic programming formulation of optimal quantization. We demonstrate our approach by designing optimal time zone borders for counterfactuals of social capital, social mobility, and health. This is based on regression discontinuity analyses we perform on novel data, which may be of independent empirical interest.

Haizi Yu, Igor Mineyev, Lav R. Varshney et al.

Humans can generalize from only a few examples and from little pretraining on similar tasks. Yet, machine learning (ML) typically requires large data to learn or pre-learn to transfer. Motivated by nativism and artificial general intelligence, we directly model human-innate priors in abstract visual tasks such as character and doodle recognition. This yields a white-box model that learns general-appearance similarity by mimicking how humans naturally ``distort'' an object at first sight. Using just nearest-neighbor classification on this cognitively-inspired similarity space, we achieve human-level recognition with only $1$--$10$ examples per class and no pretraining. This differs from few-shot learning that uses massive pretraining. In the tiny-data regime of MNIST, EMNIST, Omniglot, and QuickDraw benchmarks, we outperform both modern neural networks and classical ML. For unsupervised learning, by learning the non-Euclidean, general-appearance similarity space in a $k$-means style, we achieve multifarious visual realizations of abstract concepts by generating human-intuitive archetypes as cluster centroids.

Moulik Choraria, Ibtihal Ferwana, Ankur Mani et al.

The Invariant Risk Minimization (IRM) framework aims to learn invariant features from a set of environments for solving the out-of-distribution (OOD) generalization problem. The underlying assumption is that the causal components of the data generating distributions remain constant across the environments or alternately, the data "overlaps" across environments to find meaningful invariant features. Consequently, when the "overlap" assumption does not hold, the set of truly invariant features may not be sufficient for optimal prediction performance. Such cases arise naturally in networked settings and hierarchical data-generating models, wherein the IRM performance becomes suboptimal. To mitigate this failure case, we argue for a partial invariance framework. The key idea is to introduce flexibility into the IRM framework by partitioning the environments based on hierarchical differences, while enforcing invariance locally within the partitions. We motivate this framework in classification settings with causal distribution shifts across environments. Our results show the capability of the partial invariant risk minimization to alleviate the trade-off between fairness and risk in certain settings.

Ryan Theisen, Huan Wang, Lav R. Varshney et al.

Evaluating the inherent difficulty of a given data-driven classification problem is important for establishing absolute benchmarks and evaluating progress in the field. To this end, a natural quantity to consider is the \emph{Bayes error}, which measures the optimal classification error theoretically achievable for a given data distribution. While generally an intractable quantity, we show that we can compute the exact Bayes error of generative models learned using normalizing flows. Our technique relies on a fundamental result, which states that the Bayes error is invariant under invertible transformation. Therefore, we can compute the exact Bayes error of the learned flow models by computing it for Gaussian base distributions, which can be done efficiently using Holmes-Diaconis-Ross integration. Moreover, we show that by varying the temperature of the learned flow models, we can generate synthetic datasets that closely resemble standard benchmark datasets, but with almost any desired Bayes error. We use our approach to conduct a thorough investigation of state-of-the-art classification models, and find that in some -- but not all -- cases, these models are capable of obtaining accuracy very near optimal. Finally, we use our method to evaluate the intrinsic "hardness" of standard benchmark datasets, and classes within those datasets.

Sourya Basu, Akshayaa Magesh, Harshit Yadav et al.

Recent works show that group equivariance as an inductive bias improves neural network performance for both classification and generation. However, designing group-equivariant neural networks is challenging when the group of interest is large and is unknown. Moreover, inducing equivariance can significantly reduce the number of independent parameters in a network with fixed feature size, affecting its overall performance. We address these problems by proving a new group-theoretic result in the context of equivariant neural networks that shows that a network is equivariant to a large group if and only if it is equivariant to smaller groups from which it is constructed. Using this result, we design a novel fast group equivariant construction algorithm, and a deep Q-learning-based search algorithm in a reduced search space, yielding what we call autoequivariant networks (AENs). AENs find the right balance between equivariance and network size when tested on new benchmark datasets, G-MNIST and G-Fashion-MNIST, obtained via group transformations on MNIST and Fashion-MNIST respectively that we release. Extending these results to group convolutional neural networks, where we optimize between equivariances, augmentations, and network sizes, we find group equivariance to be the most dominating factor in all high-performing GCNNs on several datasets like CIFAR10, SVHN, RotMNIST, ASL, EMNIST, and KMNIST.

Lingda Wang, Bingcong Li, Huozhi Zhou et al.

This paper studies the adversarial graphical contextual bandits, a variant of adversarial multi-armed bandits that leverage two categories of the most common side information: \emph{contexts} and \emph{side observations}. In this setting, a learning agent repeatedly chooses from a set of $K$ actions after being presented with a $d$-dimensional context vector. The agent not only incurs and observes the loss of the chosen action, but also observes the losses of its neighboring actions in the observation structures, which are encoded as a series of feedback graphs. This setting models a variety of applications in social networks, where both contexts and graph-structured side observations are available. Two efficient algorithms are developed based on \texttt{EXP3}. Under mild conditions, our analysis shows that for undirected feedback graphs the first algorithm, \texttt{EXP3-LGC-U}, achieves the regret of order $\mathcal{O}(\sqrt{(K+α(G)d)T\log{K}})$ over the time horizon $T$, where $α(G)$ is the average \emph{independence number} of the feedback graphs. A slightly weaker result is presented for the directed graph setting as well. The second algorithm, \texttt{EXP3-LGC-IX}, is developed for a special class of problems, for which the regret is reduced to $\mathcal{O}(\sqrt{α(G)dT\log{K}\log(KT)})$ for both directed as well as undirected feedback graphs. Numerical tests corroborate the efficiency of proposed algorithms.

Govardana Sachithanandam Ramachandran, Ivan Brugere, Lav R. Varshney et al.

Disparate access to resources by different subpopulations is a prevalent issue in societal and sociotechnical networks. For example, urban infrastructure networks may enable certain racial groups to more easily access resources such as high-quality schools, grocery stores, and polling places. Similarly, social networks within universities and organizations may enable certain groups to more easily access people with valuable information or influence. Here we introduce a new class of problems, Graph Augmentation for Equitable Access (GAEA), to enhance equity in networked systems by editing graph edges under budget constraints. We prove such problems are NP-hard, and cannot be approximated within a factor of $(1-\tfrac{1}{3e})$. We develop a principled, sample- and time- efficient Markov Reward Process (MRP)-based mechanism design framework for GAEA. Our algorithm outperforms baselines on a diverse set of synthetic graphs. We further demonstrate the method on real-world networks, by merging public census, school, and transportation datasets for the city of Chicago and applying our algorithm to find human-interpretable edits to the bus network that enhance equitable access to high-quality schools across racial groups. Further experiments on Facebook networks of universities yield sets of new social connections that would increase equitable access to certain attributed nodes across gender groups.

Lav R. Varshney, Nazneen Fatema Rajani, Richard Socher

Human creativity is often described as the mental process of combining associative elements into a new form, but emerging computational creativity algorithms may not operate in this manner. Here we develop an inverse problem formulation to deconstruct the products of combinatorial and compositional creativity into associative chains as a form of post-hoc interpretation that matches the human creative process. In particular, our formulation is structured as solving a traveling salesman problem through a knowledge graph of associative elements. We demonstrate our approach using an example in explaining culinary computational creativity where there is an explicit semantic structure, and two examples in language generation where we either extract explicit concepts that map to a knowledge graph or we consider distances in a word embedding space. We close by casting the length of an optimal traveling salesman path as a measure of novelty in creativity.