Tanya Marwah

Tanya Marwah, Ashwini Pokle, J. Zico Kolter et al.

Data-driven machine learning approaches are being increasingly used to solve partial differential equations (PDEs). They have shown particularly striking successes when training an operator, which takes as input a PDE in some family, and outputs its solution. However, the architectural design space, especially given structural knowledge of the PDE family of interest, is still poorly understood. We seek to remedy this gap by studying the benefits of weight-tied neural network architectures for steady-state PDEs. To achieve this, we first demonstrate that the solution of most steady-state PDEs can be expressed as a fixed point of a non-linear operator. Motivated by this observation, we propose FNO-DEQ, a deep equilibrium variant of the FNO architecture that directly solves for the solution of a steady-state PDE as the infinite-depth fixed point of an implicit operator layer using a black-box root solver and differentiates analytically through this fixed point resulting in $\mathcal{O}(1)$ training memory. Our experiments indicate that FNO-DEQ-based architectures outperform FNO-based baselines with $4\times$ the number of parameters in predicting the solution to steady-state PDEs such as Darcy Flow and steady-state incompressible Navier-Stokes. Finally, we show FNO-DEQ is more robust when trained with datasets with more noisy observations than the FNO-based baselines, demonstrating the benefits of using appropriate inductive biases in architectural design for different neural network based PDE solvers. Further, we show a universal approximation result that demonstrates that FNO-DEQ can approximate the solution to any steady-state PDE that can be written as a fixed point equation.

Payel Mukhopadhyay, Stefan S. Nixon, Romain Watteaux et al.

Whether physics foundation models can be usefully deployed on laboratory experiments remains an open question for scientific machine learning (ML). We test this question on the Rayleigh-Taylor instability (RTI), a ubiquitous and demanding fluid instability seen from tabletop flows to supernova explosions, in which small perturbations at a density interface grow into chaotic, multiscale mixing as a lighter fluid accelerates into a heavier one. Standard ML models struggle with RTI, and despite over a century of theoretical, numerical, and experimental work, it carries an unresolved discrepancy between simulation and experiment: the late-time mixing growth rate, $α$, measured in most laboratory experiments ($\sim$ 0.06-0.07), is roughly three times the value from idealized direct numerical simulations (DNS, $\sim$ 0.02). The gap's origin remains debated. These properties make RTI a stringent test for a question that matters well beyond RTI: can foundation models trained only on simulations generalise to sparse, messy, and noisy laboratory settings? We finetune Walrus, a foundation model for continuum dynamics, on three or fewer DNS realizations and recover key RTI physics over long rollouts. Applied zero-shot to sliding-barrier laboratory data, the finetuned model leaves the DNS-like regime and enters the observed growth band, having never seen a single experimental sample. These results provide independent, data-driven evidence that initial conditions play a crucial role in the longstanding sim-experiment gap in $α$. The model also generalises zero-shot to stable stratification, a buoyancy regime absent from training, correctly slowing mixing-layer growth. Together, our results show that foundation models can generalise well beyond their training data, predicting laboratory behavior and unseen physical regimes, opening new ways to probe longstanding simulation-experiment gaps.

Tanya Marwah, Zachary C. Lipton, Jianfeng Lu et al.

A burgeoning line of research leverages deep neural networks to approximate the solutions to high dimensional PDEs, opening lines of theoretical inquiry focused on explaining how it is that these models appear to evade the curse of dimensionality. However, most prior theoretical analyses have been limited to linear PDEs. In this work, we take a step towards studying the representational power of neural networks for approximating solutions to nonlinear PDEs. We focus on a class of PDEs known as \emph{nonlinear elliptic variational PDEs}, whose solutions minimize an \emph{Euler-Lagrange} energy functional $\mathcal{E}(u) = \int_ΩL(x, u(x), \nabla u(x)) - f(x) u(x)dx$. We show that if composing a function with Barron norm $b$ with partial derivatives of $L$ produces a function of Barron norm at most $B_L b^p$, the solution to the PDE can be $ε$-approximated in the $L^2$ sense by a function with Barron norm $O\left(\left(dB_L\right)^{\max\{p \log(1/ ε), p^{\log(1/ε)}\}}\right)$. By a classical result due to Barron [1993], this correspondingly bounds the size of a 2-layer neural network needed to approximate the solution. Treating $p, ε, B_L$ as constants, this quantity is polynomial in dimension, thus showing neural networks can evade the curse of dimensionality. Our proof technique involves neurally simulating (preconditioned) gradient in an appropriate Hilbert space, which converges exponentially fast to the solution of the PDE, and such that we can bound the increase of the Barron norm at each iterate. Our results subsume and substantially generalize analogous prior results for linear elliptic PDEs over a unit hypercube.

Zachary Novack, Simran Kaur, Tanya Marwah et al.

A number of competing hypotheses have been proposed to explain why small-batch Stochastic Gradient Descent (SGD)leads to improved generalization over the full-batch regime, with recent work crediting the implicit regularization of various quantities throughout training. However, to date, empirical evidence assessing the explanatory power of these hypotheses is lacking. In this paper, we conduct an extensive empirical evaluation, focusing on the ability of various theorized mechanisms to close the small-to-large batch generalization gap. Additionally, we characterize how the quantities that SGD has been claimed to (implicitly) regularize change over the course of training. By using micro-batches, i.e. disjoint smaller subsets of each mini-batch, we empirically show that explicitly penalizing the gradient norm or the Fisher Information Matrix trace, averaged over micro-batches, in the large-batch regime recovers small-batch SGD generalization, whereas Jacobian-based regularizations fail to do so. This generalization performance is shown to often be correlated with how well the regularized model's gradient norms resemble those of small-batch SGD. We additionally show that this behavior breaks down as the micro-batch size approaches the batch size. Finally, we note that in this line of inquiry, positive experimental findings on CIFAR10 are often reversed on other datasets like CIFAR100, highlighting the need to test hypotheses on a wider collection of datasets.

Ricardo Buitrago Ruiz, Tanya Marwah, Albert Gu et al.

Data-driven techniques have emerged as a promising alternative to traditional numerical methods for solving PDEs. For time-dependent PDEs, many approaches are Markovian -- the evolution of the trained system only depends on the current state, and not the past states. In this work, we investigate the benefits of using memory for modeling time-dependent PDEs: that is, when past states are explicitly used to predict the future. Motivated by the Mori-Zwanzig theory of model reduction, we theoretically exhibit examples of simple (even linear) PDEs, in which a solution that uses memory is arbitrarily better than a Markovian solution. Additionally, we introduce Memory Neural Operator (MemNO), a neural operator architecture that combines recent state space models (specifically, S4) and Fourier Neural Operators (FNOs) to effectively model memory. We empirically demonstrate that when the PDEs are supplied in low resolution or contain observation noise at train and test time, MemNO significantly outperforms the baselines without memory -- with up to 6x reduction in test error. Furthermore, we show that this benefit is particularly pronounced when the PDE solutions have significant high-frequency Fourier modes (e.g., low-viscosity fluid dynamics) and we construct a challenging benchmark dataset consisting of such PDEs.

Jacopo Teneggi, S. M. Bargeen A. Turzo, Tanya Marwah et al.

Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks. Protein design provides a natural testbed: although machine learning (ML) methods achieve strong results, these are largely restricted to canonical amino acids and narrow objectives, leaving unfilled need for a generalist tool for broad design pipelines. We introduce Agent Rosetta, an LLM agent paired with a structured environment for operating Rosetta, the leading physics-based heteropolymer design software, capable of modeling non-canonical building blocks and geometries. Agent Rosetta iteratively refines designs to achieve user-defined objectives, combining LLM reasoning with Rosetta's generality. We evaluate Agent Rosetta on design with canonical amino acids, matching specialized models and expert baselines, and with non-canonical residues -- where ML approaches fail -- achieving comparable performance. Critically, prompt engineering alone often fails to generate Rosetta actions, demonstrating that environment design is essential for integrating LLM agents with specialized software. Our results show that properly designed environments enable LLM agents to make scientific software accessible while matching specialized tools and human experts.

Shanda Li, Tanya Marwah, Junhong Shen et al.

Partial differential equations (PDEs) are fundamental to modeling physical systems, yet solving them remains a complex challenge. Traditional numerical solvers rely on expert knowledge to implement and are computationally expensive, while neural-network-based solvers require large training datasets and often lack interpretability. In this work, we frame PDE solving as a code generation task and introduce CodePDE, the first inference framework for generating PDE solvers using large language models (LLMs). Leveraging advanced inference-time algorithms and scaling strategies, CodePDE unlocks critical capacities of LLM for PDE solving: reasoning, debugging, selfrefinement, and test-time scaling -- all without task-specific tuning. CodePDE achieves superhuman performance across a range of representative PDE problems. We also present a systematic empirical analysis of LLM generated solvers, analyzing their accuracy, efficiency, and numerical scheme choices. Our findings highlight the promise and the current limitations of LLMs in PDE solving, offering a new perspective on solver design and opportunities for future model development. Our code is available at https://github.com/LithiumDA/CodePDE.

Yijing Zhang, Nicholas Roberts, Tanya Marwah et al.

Neural surrogate solvers of partial differential equations (PDEs) promise dramatic speedups over numerical methods, especially in scenarios requiring many solves. However, current accuracy-based evaluations do not fully consider two central issues: (1) neural solvers incur substantial up-front costs for data generation, training, and tuning; and (2) classical solvers can also generate low-fidelity solutions at a sufficiently low simulation cost. To explicitly account for these realities and fully incorporate end-to-end costs, we propose an evaluation framework centered on breakeven complexity, a metric that counts the forward solves before a learned solver is cost-effective relative to an error-equivalent traditional solver. To evaluate this measure, we apply scaling laws to determine how much training budget to allocate to data generation and discuss how to achieve smooth error-matching in diverse settings. We evaluate the breakeven complexity of multiple neural PDE solvers on three PDEs on 2D periodic domains from APEBench and a novel benchmark of flows past multiple obstacles generated by the GPU-native PyFR code. Among other findings, our results suggest that neural PDE solvers become more effective as problems get harder in terms of cost, dimension, rollout, physics regime (e.g. higher Reynolds number), etc.

Cristiana Diaconu, Miles Cranmer, Richard E. Turner et al.

Dominant approaches for modelling Partial Differential Equations (PDEs) rely on deterministic predictions, yet many physical systems of interest are inherently chaotic and uncertain. While training probabilistic models from scratch is possible, it is computationally expensive and fails to leverage the significant resources already invested in high-performing deterministic backbones. In this work, we adopt a training-efficient strategy to transform pre-trained deterministic models into probabilistic ones via retrofitting with a proper scoring rule: the Continuous Ranked Probability Score (CRPS). Crucially, this approach is architecture-agnostic: it applies the same adaptation mechanism across distinct model backbones with minimal code modifications. The method proves highly effective across different scales of pre-training: for models trained on single dynamical systems, we achieve 20-54% reductions in rollout CRPS and up to 30% improvements in variance-normalised RMSE (VRMSE) relative to compute-matched deterministic fine-tuning. We further validate our approach on a PDE foundation model, trained on multiple systems and retrofitted on the dataset of interest, to show that our probabilistic adaptation yields an improvement of up to 40% in CRPS and up to 15% in VRMSE compared to deterministic fine-tuning. Validated across diverse architectures and dynamics, our results show that probabilistic PDE modelling need not require retraining from scratch, but can be unlocked from existing deterministic backbones with modest additional training cost.

Junhong Shen, Tanya Marwah, Ameet Talwalkar

We present Unified PDE Solvers (UPS), a data- and compute-efficient approach to developing unified neural operators for diverse families of spatiotemporal PDEs from various domains, dimensions, and resolutions. UPS embeds different PDEs into a shared representation space and processes them using a FNO-transformer architecture. Rather than training the network from scratch, which is data-demanding and computationally expensive, we warm-start the transformer from pretrained LLMs and perform explicit alignment to reduce the modality gap while improving data and compute efficiency. The cross-modal UPS achieves state-of-the-art results on a wide range of 1D and 2D PDE families from PDEBench, outperforming existing unified models using 4 times less data and 26 times less compute. Meanwhile, it is capable of few-shot transfer to unseen PDE families and coefficients.

Michael McCabe, Payel Mukhopadhyay, Tanya Marwah et al. · cambridge

Foundation models have transformed machine learning for language and vision, but achieving comparable impact in physical simulation remains a challenge. Data heterogeneity and unstable long-term dynamics inhibit learning from sufficiently diverse dynamics, while varying resolutions and dimensionalities challenge efficient training on modern hardware. Through empirical and theoretical analysis, we incorporate new approaches to mitigate these obstacles, including a harmonic-analysis-based stabilization method, load-balanced distributed 2D and 3D training strategies, and compute-adaptive tokenization. Using these tools, we develop Walrus, a transformer-based foundation model developed primarily for fluid-like continuum dynamics. Walrus is pretrained on nineteen diverse scenarios spanning astrophysics, geoscience, rheology, plasma physics, acoustics, and classical fluids. Experiments show that Walrus outperforms prior foundation models on both short and long term prediction horizons on downstream tasks and across the breadth of pretraining data, while ablation studies confirm the value of our contributions to forecast stability, training throughput, and transfer performance over conventional approaches. Code and weights are released for community use.

Rudy Morel, Francesco Pio Ramunno, Jeff Shen et al.

Conditional diffusion models provide a natural framework for probabilistic prediction of dynamical systems and have been successfully applied to fluid dynamics and weather prediction. However, in many settings, the available information at a given time represents only a small fraction of what is needed to predict future states, either due to measurement uncertainty or because only a small fraction of the state can be observed. This is true for example in solar physics, where we can observe the Sun's surface and atmosphere, but its evolution is driven by internal processes for which we lack direct measurements. In this paper, we tackle the probabilistic prediction of partially observable, long-memory dynamical systems, with applications to solar dynamics and the evolution of active regions. We show that standard inference schemes, such as autoregressive rollouts, fail to capture long-range dependencies in the data, largely because they do not integrate past information effectively. To overcome this, we propose a multiscale inference scheme for diffusion models, tailored to physical processes. Our method generates trajectories that are temporally fine-grained near the present and coarser as we move farther away, which enables capturing long-range temporal dependencies without increasing computational cost. When integrated into a diffusion model, we show that our inference scheme significantly reduces the bias of the predicted distributions and improves rollout stability.

Aakash Lahoti, Tanya Marwah, Ratish Puduppully et al.

Transformer-based deep learning methods have become the standard approach for modeling diverse data such as sequences, images, and graphs. These methods rely on self-attention, which treats data as an unordered set of elements. This ignores the neighborhood structure or graph topology of the data and requires inductive biases--such as position embeddings in sequences and images, or random walks in graphs--to incorporate topology. However, designing such task-specific biases requires significant effort and can introduce side effects that hinder generalization. We introduce Chimera, a unified model that directly incorporates data topology in a principled way, removing the need for domain-specific biases. The key idea is that state space models--which naturally do not require position embeddings--can be generalized to capture any graph topology. Our experiments show that Chimera achieves strong performance across language, vision, and graph domains, outperforming BERT on GLUE by 0.7 points, ViT on ImageNet-1k by 2.6%, and all baselines on the Long Range Graph Benchmark. We further propose algorithmic optimizations to improve Chimera's efficiency: (1) for Directed Acyclic Graphs, Chimera can be implemented as a linear-time recurrence; (2) for general graphs, a simple mathematical relaxation achieves Transformer's quadratic complexity without domain-specific heuristics. These results validate Chimera's core contribution and support the idea that data topology is a powerful inductive bias across modalities.

Zhili Feng, Tanya Marwah, Nicolo Fusi et al. · harvard, microsoft-research

Modern large language models use a fixed tokenizer to effectively compress text drawn from a source domain. However, applying the same tokenizer to a new target domain often leads to inferior compression, more costly inference, and reduced semantic alignment. To address this deficiency, we introduce Sparse Sinkhorn Token Translation (S2T2). S2T2 trains a tailored tokenizer for the target domain and learns to translate between target and source tokens, enabling more effective reuse of the pre-trained next-source-token predictor. In our experiments with finetuned English language models, S2T2 improves both the perplexity and the compression of out-of-domain protein sequences, outperforming direct finetuning with either the source or target tokenizer. In addition, we find that token translations learned for smaller, less expensive models can be directly transferred to larger, more powerful models to reap the benefits of S2T2 at lower cost.

Dhruv Rohatgi, Tanya Marwah, Zachary Chase Lipton et al.

Graph neural networks (GNNs) are the dominant approach to solving machine learning problems defined over graphs. Despite much theoretical and empirical work in recent years, our understanding of finer-grained aspects of architectural design for GNNs remains impoverished. In this paper, we consider the benefits of architectures that maintain and update edge embeddings. On the theoretical front, under a suitable computational abstraction for a layer in the model, as well as memory constraints on the embeddings, we show that there are natural tasks on graphical models for which architectures leveraging edge embeddings can be much shallower. Our techniques are inspired by results on time-space tradeoffs in theoretical computer science. Empirically, we show architectures that maintain edge embeddings almost always improve on their node-based counterparts -- frequently significantly so in topologies that have ``hub'' nodes.

Tanya Marwah, Zachary C. Lipton, Andrej Risteski

Recent experiments have shown that deep networks can approximate solutions to high-dimensional PDEs, seemingly escaping the curse of dimensionality. However, questions regarding the theoretical basis for such approximations, including the required network size, remain open. In this paper, we investigate the representational power of neural networks for approximating solutions to linear elliptic PDEs with Dirichlet boundary conditions. We prove that when a PDE's coefficients are representable by small neural networks, the parameters required to approximate its solution scale polynomially with the input dimension $d$ and proportionally to the parameter counts of the coefficient networks. To this we end, we develop a proof technique that simulates gradient descent (in an appropriate Hilbert space) by growing a neural network architecture whose iterates each participate as sub-networks in their (slightly larger) successors, and converge to the solution of the PDE. We bound the size of the solution, showing a polynomial dependence on $d$ and no dependence on the volume of the domain.

Nagendra Kumar, Rakshita Nagalla, Tanya Marwah et al.

Social media is currently one of the most important means of news communication. Since people are consuming a large fraction of their daily news through social media, most of the traditional news channels are using social media to catch the attention of users. Each news channel has its own strategies to attract more users. In this paper, we analyze how the news channels use sentiment to garner users' attention in social media. We compare the sentiment of social media news posts of television, radio and print media, to show the differences in the ways these channels cover the news. We also analyze users' reactions and opinion sentiment on news posts with different sentiments. We perform our experiments on a dataset extracted from Facebook Pages of five popular news channels. Our dataset contains 0.15 million news posts and 1.13 billion users reactions. The results of our experiments show that the sentiment of user opinion has a strong correlation with the sentiment of the news post and the type of information source. Our study also illustrates the differences among the social media news channels of different types of news sources.

Gaurav Mittal, Shubham Agrawal, Anuva Agarwal et al.

Recent years have witnessed some exciting developments in the domain of generating images from scene-based text descriptions. These approaches have primarily focused on generating images from a static text description and are limited to generating images in a single pass. They are unable to generate an image interactively based on an incrementally additive text description (something that is more intuitive and similar to the way we describe an image). We propose a method to generate an image incrementally based on a sequence of graphs of scene descriptions (scene-graphs). We propose a recurrent network architecture that preserves the image content generated in previous steps and modifies the cumulative image as per the newly provided scene information. Our model utilizes Graph Convolutional Networks (GCN) to cater to variable-sized scene graphs along with Generative Adversarial image translation networks to generate realistic multi-object images without needing any intermediate supervision during training. We experiment with Coco-Stuff dataset which has multi-object images along with annotations describing the visual scene and show that our model significantly outperforms other approaches on the same dataset in generating visually consistent images for incrementally growing scene graphs.

Tanya Marwah, Gaurav Mittal, Vineeth N. Balasubramanian

This paper proposes a network architecture to perform variable length semantic video generation using captions. We adopt a new perspective towards video generation where we allow the captions to be combined with the long-term and short-term dependencies between video frames and thus generate a video in an incremental manner. Our experiments demonstrate our network architecture's ability to distinguish between objects, actions and interactions in a video and combine them to generate videos for unseen captions. The network also exhibits the capability to perform spatio-temporal style transfer when asked to generate videos for a sequence of captions. We also show that the network's ability to learn a latent representation allows it generate videos in an unsupervised manner and perform other tasks such as action recognition. (Accepted in International Conference in Computer Vision (ICCV) 2017)

Gaurav Mittal, Tanya Marwah, Vineeth N. Balasubramanian

This paper introduces a novel approach for generating videos called Synchronized Deep Recurrent Attentive Writer (Sync-DRAW). Sync-DRAW can also perform text-to-video generation which, to the best of our knowledge, makes it the first approach of its kind. It combines a Variational Autoencoder~(VAE) with a Recurrent Attention Mechanism in a novel manner to create a temporally dependent sequence of frames that are gradually formed over time. The recurrent attention mechanism in Sync-DRAW attends to each individual frame of the video in sychronization, while the VAE learns a latent distribution for the entire video at the global level. Our experiments with Bouncing MNIST, KTH and UCF-101 suggest that Sync-DRAW is efficient in learning the spatial and temporal information of the videos and generates frames with high structural integrity, and can generate videos from simple captions on these datasets. (Accepted as oral paper in ACM-Multimedia 2017)