Marin Soljačić

Yung-Sung Chuang, Rumen Dangovski, Hongyin Luo et al. · meta-ai, mit

We propose DiffCSE, an unsupervised contrastive learning framework for learning sentence embeddings. DiffCSE learns sentence embeddings that are sensitive to the difference between the original sentence and an edited sentence, where the edited sentence is obtained by stochastically masking out the original sentence and then sampling from a masked language model. We show that DiffSCE is an instance of equivariant contrastive learning (Dangovski et al., 2021), which generalizes contrastive learning and learns representations that are insensitive to certain types of augmentations and sensitive to other "harmful" types of augmentations. Our experiments show that DiffCSE achieves state-of-the-art results among unsupervised sentence representation learning methods, outperforming unsupervised SimCSE by 2.3 absolute points on semantic textual similarity tasks.

Peter Y. Lu, Rumen Dangovski, Marin Soljačić · mit

Conservation laws are key theoretical and practical tools for understanding, characterizing, and modeling nonlinear dynamical systems. However, for many complex systems, the corresponding conserved quantities are difficult to identify, making it hard to analyze their dynamics and build stable predictive models. Current approaches for discovering conservation laws often depend on detailed dynamical information or rely on black box parametric deep learning methods. We instead reformulate this task as a manifold learning problem and propose a non-parametric approach for discovering conserved quantities. We test this new approach on a variety of physical systems and demonstrate that our method is able to both identify the number of conserved quantities and extract their values. Using tools from optimal transport theory and manifold learning, our proposed method provides a direct geometric approach to identifying conservation laws that is both robust and interpretable without requiring an explicit model of the system nor accurate time information.

Michael Zhang, Samuel Kim, Peter Y. Lu et al. · mit

Symbolic regression is a machine learning technique that can learn the governing formulas of data and thus has the potential to transform scientific discovery. However, symbolic regression is still limited in the complexity and dimensionality of the systems that it can analyze. Deep learning on the other hand has transformed machine learning in its ability to analyze extremely complex and high-dimensional datasets. We propose a neural network architecture to extend symbolic regression to parametric systems where some coefficient may vary but the structure of the underlying governing equation remains constant. We demonstrate our method on various analytic expressions, ODEs, and PDEs with varying coefficients and show that it extrapolates well outside of the training domain. The neural network-based architecture can also integrate with other deep learning architectures so that it can analyze high-dimensional data while being trained end-to-end. To this end we integrate our architecture with convolutional neural networks to analyze 1D images of varying spring systems.

Owen Dugan, Peter Y. Lu, Rumen Dangovski et al. · mit

Studying the dynamics of open quantum systems can enable breakthroughs both in fundamental physics and applications to quantum engineering and quantum computation. Since the density matrix $ρ$, which is the fundamental description for the dynamics of such systems, is high-dimensional, customized deep generative neural networks have been instrumental in modeling $ρ$. However, the complex-valued nature and normalization constraints of $ρ$, as well as its complicated dynamics, prohibit a seamless connection between open quantum systems and the recent advances in deep generative modeling. Here we lift that limitation by utilizing a reformulation of open quantum system dynamics to a partial differential equation (PDE) for a corresponding probability distribution $Q$, the Husimi Q function. Thus, we model the Q function seamlessly with off-the-shelf deep generative models such as normalizing flows. Additionally, we develop novel methods for learning normalizing flow evolution governed by high-dimensional PDEs based on the Euler method and the application of the time-dependent variational principle. We name the resulting approach $Q$-$Flow$ and demonstrate the scalability and efficiency of Q-Flow on open quantum system simulations, including the dissipative harmonic oscillator and the dissipative bosonic model. Q-Flow is superior to conventional PDE solvers and state-of-the-art physics-informed neural network solvers, especially in high-dimensional systems.

Isaac Liao, Rumen R. Dangovski, Jakob N. Foerster et al.

Fast gradient-based optimization algorithms have become increasingly essential for the computationally efficient training of machine learning models. One technique is to multiply the gradient by a preconditioner matrix to produce a step, but it is unclear what the best preconditioner matrix is. This paper introduces a novel machine learning optimizer called LODO, which tries to online meta-learn the best preconditioner during optimization. Specifically, our optimizer merges Learning to Optimize (L2O) techniques with quasi-Newton methods to learn preconditioners parameterized as neural networks; they are more flexible than preconditioners in other quasi-Newton methods. Unlike other L2O methods, LODO does not require any meta-training on a training task distribution, and instead learns to optimize on the fly while optimizing on the test task, adapting to the local characteristics of the loss landscape while traversing it. Theoretically, we show that our optimizer approximates the inverse Hessian in noisy loss landscapes and is capable of representing a wide range of inverse Hessians. We experimentally verify that our algorithm can optimize in noisy settings, and show that simpler alternatives for representing the inverse Hessians worsen performance. Lastly, we use our optimizer to train a semi-realistic deep neural network with 95k parameters at speeds comparable to those of standard neural network optimizers.

Viggo Moro, Charlotte Loh, Rumen Dangovski et al.

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown rapidly. This growth encompasses not only more materials but also a greater variety and quantity of their associated properties. Existing machine learning efforts in materials science focus primarily on single-modality tasks, i.e. relationships between materials and a single physical property, thus not taking advantage of the rich and multimodal set of material properties. Here, we introduce Multimodal Learning for Materials (MultiMat), which enables self-supervised multi-modality training of foundation models for materials. We demonstrate our framework's potential using data from the Materials Project database on multiple axes: (i) MultiMat achieves state-of-the-art performance for challenging material property prediction tasks; (ii) MultiMat enables novel and accurate material discovery via latent space similarity, enabling screening for stable materials with desired properties; and (iii) MultiMat encodes interpretable emergent features that may provide novel scientific insights.

Zhuo Chen, Laker Newhouse, Eddie Chen et al.

Quantum many-body physics simulation has important impacts on understanding fundamental science and has applications to quantum materials design and quantum technology. However, due to the exponentially growing size of the Hilbert space with respect to the particle number, a direct simulation is intractable. While representing quantum states with tensor networks and neural networks are the two state-of-the-art methods for approximate simulations, each has its own limitations in terms of expressivity and inductive bias. To address these challenges, we develop a novel architecture, Autoregressive Neural TensorNet (ANTN), which bridges tensor networks and autoregressive neural networks. We show that Autoregressive Neural TensorNet parameterizes normalized wavefunctions, allows for exact sampling, generalizes the expressivity of tensor networks and autoregressive neural networks, and inherits a variety of symmetries from autoregressive neural networks. We demonstrate our approach on quantum state learning as well as finding the ground state of the challenging 2D $J_1$-$J_2$ Heisenberg model with different systems sizes and coupling parameters, outperforming both tensor networks and autoregressive neural networks. Our work opens up new opportunities for quantum many-body physics simulation, quantum technology design, and generative modeling in artificial intelligence.

Zixin Jessie Chen, Zhuo Chen, Archer Wang et al.

Creating images from noise is image generation; reconstructing fine details from coarse inputs is super-resolution. Despite their practical differences, both can be understood as reversing information loss across scales. We introduce $\textbf{SKILD}$, a $\textbf{S}$cale-invariant $\textbf{K}$-Space $\textbf{I}$mage $\textbf{L}$earning $\textbf{D}$iffusion model that unifies generation and continuous super-resolution within a single unconditional framework. Both natural images and critical physical systems exhibit scale invariance, and we leverage it to design a forward process that attenuates image content from fine to coarse scales while injecting spectrum-matched Gaussian noise, making scale an explicit coordinate of the diffusion dynamics. The same trained reverse process performs generation and continuous super-resolution by varying only the starting timestep: $\textit{no task-specific architecture, no conditioning branch, no classifier-free guidance, no retraining per scale factor}$. Empirically, SKILD reaches FID $2.65$ and Inception Score $9.63$ on unconditional CIFAR-10, performs $2\times$--$8\times$ super-resolution on ImageNet from a single unconditional checkpoint while outperforming conditional models across perceptual metrics, and reconstructs critical Ising models whose connected four-point correlations closely track the ground truth.

Di Luo, Jiayu Shen, Rumen Dangovski et al.

Quantum optimization, a key application of quantum computing, has traditionally been stymied by the linearly increasing complexity of gradient calculations with an increasing number of parameters. This work bridges the gap between Koopman operator theory, which has found utility in applications because it allows for a linear representation of nonlinear dynamical systems, and natural gradient methods in quantum optimization, leading to a significant acceleration of gradient-based quantum optimization. We present Quantum-circuit Alternating Controlled Koopman learning (QuACK), a novel framework that leverages an alternating algorithm for efficient prediction of gradient dynamics on quantum computers. We demonstrate QuACK's remarkable ability to accelerate gradient-based optimization across a range of applications in quantum optimization and machine learning. In fact, our empirical studies, spanning quantum chemistry, quantum condensed matter, quantum machine learning, and noisy environments, have shown accelerations of more than 200x speedup in the overparameterized regime, 10x speedup in the smooth regime, and 3x speedup in the non-smooth regime. With QuACK, we offer a robust advancement that harnesses the advantage of gradient-based quantum optimization for practical benefits.

Ziming Liu, Yixuan Wang, Sachin Vaidya et al.

Inspired by the Kolmogorov-Arnold representation theorem, we propose Kolmogorov-Arnold Networks (KANs) as promising alternatives to Multi-Layer Perceptrons (MLPs). While MLPs have fixed activation functions on nodes ("neurons"), KANs have learnable activation functions on edges ("weights"). KANs have no linear weights at all -- every weight parameter is replaced by a univariate function parametrized as a spline. We show that this seemingly simple change makes KANs outperform MLPs in terms of accuracy and interpretability. For accuracy, much smaller KANs can achieve comparable or better accuracy than much larger MLPs in data fitting and PDE solving. Theoretically and empirically, KANs possess faster neural scaling laws than MLPs. For interpretability, KANs can be intuitively visualized and can easily interact with human users. Through two examples in mathematics and physics, KANs are shown to be useful collaborators helping scientists (re)discover mathematical and physical laws. In summary, KANs are promising alternatives for MLPs, opening opportunities for further improving today's deep learning models which rely heavily on MLPs.

Ryan Lopez, Charlotte Loh, Rumen Dangovski et al.

Active learning for photonic crystals explores the integration of analytic approximate Bayesian last layer neural networks (LL-BNNs) with uncertainty-driven sample selection to accelerate photonic band gap prediction. We employ an analytic LL-BNN formulation, corresponding to the infinite Monte Carlo sample limit, to obtain uncertainty estimates that are strongly correlated with the true predictive error on unlabeled candidate structures. These uncertainty scores drive an active learning strategy that prioritizes the most informative simulations during training. Applied to the task of predicting band gap sizes in two-dimensional, two-tone photonic crystals, our approach achieves up to a 2.6x reduction in required training data compared to a random sampling baseline while maintaining predictive accuracy. The efficiency gains arise from concentrating computational resources on high uncertainty regions of the design space rather than sampling uniformly. Given the substantial cost of full band structure simulations, especially in three dimensions, this data efficiency enables rapid and scalable surrogate modeling. Our results suggest that analytic LL-BNN based active learning can substantially accelerate topological optimization and inverse design workflows for photonic crystals, and more broadly, offers a general framework for data efficient regression across scientific machine learning domains.

Clara Petrova, Zhuo Chen, Marin Soljačić

Vision-language models (VLMs) perform strongly on many multimodal benchmarks. However, the ability to follow complex visual paths -- a task that human observers typically find straightforward -- remains under-tested. We introduce TraversalBench, a controlled benchmark for exact visual path traversal. Each instance contains a single continuous polyline, a unique start marker, and markers placed at path vertices; the task is to recover the exact ordered sequence encountered when traversing the path from start to finish. The benchmark explicitly balances key path-structural factors including self-intersection count, tortuosity, vertex count, and nearby confounding lines, while minimizing reliance on OCR, world knowledge, and open-ended planning. We find that self-intersections are the dominant source of difficulty. A first-crossing analysis shows that errors are sharply localized: performance is relatively stable immediately before the first crossing, then drops steeply when the model must resolve the correct continuation. By contrast, nearby confounding lines produce a weaker persistent degradation that compounds with repeated exposure. These analyses make TraversalBench a useful diagnostic for identifying whether models suffer from human-like failures or other breakdowns in sustained visual processing. An auxiliary reading-order benchmark further reveals a consistent preference for layouts compatible with left-to-right serialization, while not explaining away the main effects of path complexity. Together, these results position TraversalBench as a controlled diagnostic of path-faithful visual reasoning and as a useful testbed for studying multimodal spatial reasoning under ambiguity, clutter, and distractor structure. More broadly, we position TraversalBench as a contribution to the still-limited area of sustained visual grounding benchmarks for VLMs.

Ileana Rugina, Rumen Dangovski, Mark Veillette et al.

Recent advances in deep learning, in particular enabled by hardware advances and big data, have provided impressive results across a wide range of computational problems such as computer vision, natural language, or reinforcement learning. Many of these improvements are however constrained to problems with large-scale curated data-sets which require a lot of human labor to gather. Additionally, these models tend to generalize poorly under both slight distributional shifts and low-data regimes. In recent years, emerging fields such as meta-learning or self-supervised learning have been closing the gap between proof-of-concept results and real-life applications of machine learning by extending deep-learning to the semi-supervised and few-shot domains. We follow this line of work and explore spatio-temporal structure in a recently introduced image-to-image translation problem in order to: i) formulate a novel multi-task few-shot image generation benchmark and ii) explore data augmentations in contrastive pre-training for image translation downstream tasks. We present several baselines for the few-shot problem and discuss trade-offs between different approaches. Our code is available at https://github.com/irugina/meta-image-translation.

Rumen Dangovski, Li Jing, Charlotte Loh et al.

In state-of-the-art self-supervised learning (SSL) pre-training produces semantically good representations by encouraging them to be invariant under meaningful transformations prescribed from human knowledge. In fact, the property of invariance is a trivial instance of a broader class called equivariance, which can be intuitively understood as the property that representations transform according to the way the inputs transform. Here, we show that rather than using only invariance, pre-training that encourages non-trivial equivariance to some transformations, while maintaining invariance to other transformations, can be used to improve the semantic quality of representations. Specifically, we extend popular SSL methods to a more general framework which we name Equivariant Self-Supervised Learning (E-SSL). In E-SSL, a simple additional pre-training objective encourages equivariance by predicting the transformations applied to the input. We demonstrate E-SSL's effectiveness empirically on several popular computer vision benchmarks, e.g. improving SimCLR to 72.5% linear probe accuracy on ImageNet. Furthermore, we demonstrate usefulness of E-SSL for applications beyond computer vision; in particular, we show its utility on regression problems in photonics science. Our code, datasets and pre-trained models are available at https://github.com/rdangovs/essl to aid further research in E-SSL.

Ileana Rugina, Rumen Dangovski, Li Jing et al.

Attention mechanisms play a crucial role in the neural revolution of Natural Language Processing (NLP). With the growth of attention-based models, several pruning techniques have been developed to identify and exploit sparseness, making these models more efficient. Most efforts focus on hard-coding attention patterns or pruning attention weights based on training data. We propose Attention Pruning (AP), a framework that observes attention patterns in a fixed dataset and generates a global sparseness mask. AP saves 90% of attention computation for language modeling and about 50% for machine translation and GLUE tasks, maintaining result quality. Our method reveals important distinctions between self- and cross-attention patterns, guiding future NLP research. Our framework can reduce both latency and memory requirements for any attention-based model, aiding in the development of improved models for existing or new NLP applications. We have demonstrated this with encoder and autoregressive transformer models using Triton GPU kernels and make our code publicly available at https://github.com/irugina/AP.

Guillem Ramírez, Rumen Dangovski, Preslav Nakov et al.

The emergence of unsupervised word embeddings, pre-trained on very large monolingual text corpora, is at the core of the ongoing neural revolution in Natural Language Processing (NLP). Initially introduced for English, such pre-trained word embeddings quickly emerged for a number of other languages. Subsequently, there have been a number of attempts to align the embedding spaces across languages, which could enable a number of cross-language NLP applications. Performing the alignment using unsupervised cross-lingual learning (UCL) is especially attractive as it requires little data and often rivals supervised and semi-supervised approaches. Here, we analyze popular methods for UCL and we find that often their objectives are, intrinsically, versions of the Wasserstein-Procrustes problem. Hence, we devise an approach to solve Wasserstein-Procrustes in a direct way, which can be used to refine and to improve popular UCL methods such as iterative closest point (ICP), multilingual unsupervised and supervised embeddings (MUSE) and supervised Procrustes methods. Our evaluation experiments on standard datasets show sizable improvements over these approaches. We believe that our rethinking of the Wasserstein-Procrustes problem could enable further research, thus helping to develop better algorithms for aligning word embeddings across languages. Our code and instructions to reproduce the experiments are available at https://github.com/guillemram97/wp-hungarian.

Evan Vogelbaum, Rumen Dangovski, Li Jing et al.

Meta learning methods have found success when applied to few shot classification problems, in which they quickly adapt to a small number of labeled examples. Prototypical representations, each representing a particular class, have been of particular importance in this setting, as they provide a compact form to convey information learned from the labeled examples. However, these prototypes are just one method of representing this information, and they are narrow in their scope and ability to classify unseen examples. We propose the implementation of contextualizers, which are generalizable prototypes that adapt to given examples and play a larger role in classification for gradient-based models. We demonstrate how to equip meta learning methods with contextualizers and show that their use can significantly boost performance on a range of few shot learning datasets. We also present figures of merit demonstrating the potential benefits of contextualizers, along with analysis of how models make use of them. Our approach is particularly apt for low-data environments where it is difficult to update parameters without overfitting. Our implementation and instructions to reproduce the experiments are available at https://github.com/naveace/proto-context.

Zhuo Chen, Jacob McCarran, Esteban Vizcaino et al.

Partial differential equations (PDEs) are instrumental for modeling dynamical systems in science and engineering. The advent of neural networks has initiated a significant shift in tackling these complexities though challenges in accuracy persist, especially for initial value problems. In this paper, we introduce the $\textit{Time-Evolving Natural Gradient (TENG)}$, generalizing time-dependent variational principles and optimization-based time integration, leveraging natural gradient optimization to obtain high accuracy in neural-network-based PDE solutions. Our comprehensive development includes algorithms like TENG-Euler and its high-order variants, such as TENG-Heun, tailored for enhanced precision and efficiency. TENG's effectiveness is further validated through its performance, surpassing current leading methods and achieving $\textit{machine precision}$ in step-by-step optimizations across a spectrum of PDEs, including the heat equation, Allen-Cahn equation, and Burgers' equation.

Zhuo Chen, Oriol Mayné i Comas, Zhuotao Jin et al.

We present a universal theoretical framework for understanding long-context language modeling based on a bipartite mutual information scaling law that we rigorously verify in natural language. We demonstrate that bipartite mutual information captures multi-token interactions distinct from and scaling independently of conventional two-point mutual information, and show that this provides a more complete characterization of the dependencies needed for accurately modeling long sequences. Leveraging this scaling law, we formulate the Long-context Language Modeling (L$^2$M) condition, which lower bounds the necessary scaling of a model's history state -- the latent variables responsible for storing past information -- for effective long-context modeling. We validate the framework and its predictions on transformer and state-space models. Our work provides a principled foundation to understand long-context modeling and to design more efficient architectures with stronger long-context capabilities, with potential applications beyond natural language.

Archer Wang, Emile Anand, Yilun Du et al.

Decomposing complex data into factorized representations can reveal reusable components and enable synthesizing new samples via component recombination. We investigate this in the context of diffusion-based models that learn factorized latent spaces without factor-level supervision. In images, factors can capture background, illumination, and object attributes; in robotic videos, they can capture reusable motion components. To improve both latent factor discovery and quality of compositional generation, we introduce an adversarial training signal via a discriminator trained to distinguish between single-source samples and those generated by recombining factors across sources. By optimizing the generator to fool this discriminator, we encourage physical and semantic consistency in the resulting recombinations. Our method outperforms implementations of prior baselines on CelebA-HQ, Virtual KITTI, CLEVR, and Falcor3D, achieving lower FID scores and better disentanglement as measured by MIG and MCC. Furthermore, we demonstrate a novel application to robotic video trajectories: by recombining learned action components, we generate diverse sequences that significantly increase state-space coverage for exploration on the LIBERO benchmark.

Andrew Ma, Marin Soljačić

In the past decade, there has been a significant interest in the use of machine learning approaches in materials science research. Conventional deep learning approaches that rely on complex, nonlinear models have become increasingly important in computational materials science due to their high predictive accuracy. In contrast to these approaches, we have shown in a recent work that a remarkably simple learned heuristic rule -- based on the concept of topogivity -- can classify whether a material is topological using only its chemical composition. In this paper, we go beyond the topology classification scenario by also studying the use of machine learning to develop simple heuristic rules for classifying whether a material is a metal based on chemical composition. Moreover, we present a framework for incorporating chemistry-informed inductive bias based on the structure of the periodic table. For both the topology classification and the metallicity classification tasks, we empirically characterize the performance of simple heuristic rules fit with and without chemistry-informed inductive bias across a wide range of training set sizes. We find evidence that incorporating chemistry-informed inductive bias can reduce the amount of training data required to reach a given level of test accuracy.

Andrew Ma, Owen Dugan, Marin Soljačić

In solid-state materials science, substantial efforts have been devoted to the calculation and modeling of the electronic band gap. While a wide range of ab initio methods and machine learning algorithms have been created that can predict this quantity, the development of new computational approaches for studying the band gap remains an active area of research. Here we introduce a simple machine learning model for predicting the band gap using only the chemical composition of the crystalline material. To motivate the form of the model, we first analyze the empirical distribution of the band gap, which sheds new light on its atypical statistics. Specifically, our analysis enables us to frame band gap prediction as a task of modeling a mixed random variable, and we design our model accordingly. Our model formulation incorporates thematic ideas from chemical heuristic models for other material properties in a manner that is suited towards the band gap modeling task. The model has exactly one parameter corresponding to each element, which is fit using data. To predict the band gap for a given material, the model computes a weighted average of the parameters associated with its constituent elements and then takes the maximum of this quantity and zero. The model provides heuristic chemical interpretability by intuitively capturing the associations between the band gap and individual chemical elements.

Owen Dugan, Donato Manuel Jimenez Beneto, Charlotte Loh et al.

Despite significant advancements in text generation and reasoning, Large Language Models (LLMs) still face challenges in accurately performing complex arithmetic operations. Language model systems often enable LLMs to generate code for arithmetic operations to achieve accurate calculations. However, this approach compromises speed and security, and fine-tuning risks the language model losing prior capabilities. We propose a framework that enables exact arithmetic in a single autoregressive step, providing faster, more secure, and more interpretable LLM systems with arithmetic capabilities. We use the hidden states of a LLM to control a symbolic architecture that performs arithmetic. Our implementation using Llama 3 with OccamNet as a symbolic model (OccamLlama) achieves 100\% accuracy on single arithmetic operations ($+,-,\times,÷,\sin{},\cos{},\log{},\exp{},\sqrt{}$), outperforming GPT 4o with and without a code interpreter. Furthermore, OccamLlama outperforms GPT 4o with and without a code interpreter on average across a range of mathematical problem solving benchmarks, demonstrating that OccamLLMs can excel in arithmetic tasks, even surpassing much larger models. We will make our code public shortly.

Andrew Ma, Yang Zhang, Thomas Christensen et al.

Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered using methods that involve symmetry-based analysis of the quantum wavefunction. Here we use machine learning to develop a simple-to-use heuristic chemical rule that diagnoses with a high accuracy whether a material is topological using only its chemical formula. This heuristic rule is based on a notion that we term topogivity, a machine-learned numerical value for each element that loosely captures its tendency to form topological materials. We next implement a high-throughput procedure for discovering topological materials based on the heuristic topogivity-rule prediction followed by ab initio validation. This way, we discover new topological materials that are not diagnosable using symmetry indicators, including several that may be promising for experimental observation.

Peter Y. Lu, Joan Ariño, Marin Soljačić

Identifying the governing equations of a nonlinear dynamical system is key to both understanding the physical features of the system and constructing an accurate model of the dynamics that generalizes well beyond the available data. We propose a machine learning framework for discovering these governing equations using only partial observations, combining an encoder for state reconstruction with a sparse symbolic model. Our tests show that this method can successfully reconstruct the full system state and identify the underlying dynamics for a variety of ODE and PDE systems.

Samuel Kim, Peter Y. Lu, Charlotte Loh et al.

Bayesian optimization (BO) is a popular paradigm for global optimization of expensive black-box functions, but there are many domains where the function is not completely a black-box. The data may have some known structure (e.g. symmetries) and/or the data generation process may be a composite process that yields useful intermediate or auxiliary information in addition to the value of the optimization objective. However, surrogate models traditionally employed in BO, such as Gaussian Processes (GPs), scale poorly with dataset size and do not easily accommodate known structure. Instead, we use Bayesian neural networks, a class of scalable and flexible surrogate models with inductive biases, to extend BO to complex, structured problems with high dimensionality. We demonstrate BO on a number of realistic problems in physics and chemistry, including topology optimization of photonic crystal materials using convolutional neural networks, and chemical property optimization of molecules using graph neural networks. On these complex tasks, we show that neural networks often outperform GPs as surrogate models for BO in terms of both sampling efficiency and computational cost.

Owen Dugan, Rumen Dangovski, Allan Costa et al.

Neural networks' expressiveness comes at the cost of complex, black-box models that often extrapolate poorly beyond the domain of the training dataset, conflicting with the goal of finding compact analytic expressions to describe scientific data. We introduce OccamNet, a neural network model that finds interpretable, compact, and sparse symbolic fits to data, à la Occam's razor. Our model defines a probability distribution over functions with efficient sampling and function evaluation. We train by sampling functions and biasing the probability mass toward better fitting solutions, backpropagating using cross-entropy matching in a reinforcement-learning loss. OccamNet can identify symbolic fits for a variety of problems, including analytic and non-analytic functions, implicit functions, and simple image classification, and can outperform state-of-the-art symbolic regression methods on real-world regression datasets. Our method requires a minimal memory footprint, fits complicated functions in minutes on a single CPU, and scales on a GPU.

Samuel Kim, Peter Y. Lu, Srijon Mukherjee et al.

Symbolic regression is a powerful technique that can discover analytical equations that describe data, which can lead to explainable models and generalizability outside of the training data set. In contrast, neural networks have achieved amazing levels of accuracy on image recognition and natural language processing tasks, but are often seen as black-box models that are difficult to interpret and typically extrapolate poorly. Here we use a neural network-based architecture for symbolic regression called the Equation Learner (EQL) network and integrate it with other deep learning architectures such that the whole system can be trained end-to-end through backpropagation. To demonstrate the power of such systems, we study their performance on several substantially different tasks. First, we show that the neural network can perform symbolic regression and learn the form of several functions. Next, we present an MNIST arithmetic task where a separate part of the neural network extracts the digits. Finally, we demonstrate prediction of dynamical systems where an unknown parameter is extracted through an encoder. We find that the EQL-based architecture can extrapolate quite well outside of the training data set compared to a standard neural network-based architecture, paving the way for deep learning to be applied in scientific exploration and discovery.

Peter Y. Lu, Samuel Kim, Marin Soljačić

Experimental data is often affected by uncontrolled variables that make analysis and interpretation difficult. For spatiotemporal systems, this problem is further exacerbated by their intricate dynamics. Modern machine learning methods are particularly well-suited for analyzing and modeling complex datasets, but to be effective in science, the result needs to be interpretable. We demonstrate an unsupervised learning technique for extracting interpretable physical parameters from noisy spatiotemporal data and for building a transferable model of the system. In particular, we implement a physics-informed architecture based on variational autoencoders that is designed for analyzing systems governed by partial differential equations (PDEs). The architecture is trained end-to-end and extracts latent parameters that parameterize the dynamics of a learned predictive model for the system. To test our method, we train our model on simulated data from a variety of PDEs with varying dynamical parameters that act as uncontrolled variables. Numerical experiments show that our method can accurately identify relevant parameters and extract them from raw and even noisy spatiotemporal data (tested with roughly 10% added noise). These extracted parameters correlate well (linearly with $R^2 > 0.95$) with the ground truth physical parameters used to generate the datasets. We then apply this method to nonlinear fiber propagation data, generated by an ab-initio simulation, to demonstrate its capabilities on a more realistic dataset. Our method for discovering interpretable latent parameters in spatiotemporal systems will allow us to better analyze and understand real-world phenomena and datasets, which often have unknown and uncontrolled variables that alter the system dynamics and cause varying behaviors that are difficult to disentangle.

Li Jing, Caglar Gulcehre, John Peurifoy et al.

We present a novel recurrent neural network (RNN) based model that combines the remembering ability of unitary RNNs with the ability of gated RNNs to effectively forget redundant/irrelevant information in its memory. We achieve this by extending unitary RNNs with a gating mechanism. Our model is able to outperform LSTMs, GRUs and Unitary RNNs on several long-term dependency benchmark tasks. We empirically both show the orthogonal/unitary RNNs lack the ability to forget and also the ability of GORU to simultaneously remember long term dependencies while forgetting irrelevant information. This plays an important role in recurrent neural networks. We provide competitive results along with an analysis of our model on many natural sequential tasks including the bAbI Question Answering, TIMIT speech spectrum prediction, Penn TreeBank, and synthetic tasks that involve long-term dependencies such as algorithmic, parenthesis, denoising and copying tasks.

Li Jing, Yichen Shen, Tena Dubček et al.

Using unitary (instead of general) matrices in artificial neural networks (ANNs) is a promising way to solve the gradient explosion/vanishing problem, as well as to enable ANNs to learn long-term correlations in the data. This approach appears particularly promising for Recurrent Neural Networks (RNNs). In this work, we present a new architecture for implementing an Efficient Unitary Neural Network (EUNNs); its main advantages can be summarized as follows. Firstly, the representation capacity of the unitary space in an EUNN is fully tunable, ranging from a subspace of SU(N) to the entire unitary space. Secondly, the computational complexity for training an EUNN is merely $\mathcal{O}(1)$ per parameter. Finally, we test the performance of EUNNs on the standard copying task, the pixel-permuted MNIST digit recognition benchmark as well as the Speech Prediction Test (TIMIT). We find that our architecture significantly outperforms both other state-of-the-art unitary RNNs and the LSTM architecture, in terms of the final performance and/or the wall-clock training speed. EUNNs are thus promising alternatives to RNNs and LSTMs for a wide variety of applications.

Scott A. Skirlo, Ling Lu, Marin Soljačić

We define a new class of binary matrices by maximizing the peak-sidelobe distances in the aperiodic autocorrelations. These matrices can be used as robust position marks for in-plane spatial alignment. The optimal square matrices of dimensions up to 7 by 7 and optimal diagonally-symmetric matrices of 8 by 8 and 9 by 9 were found by exhaustive searches.