Matt J. Kusner

Jean Kaddour, Oscar Key, Piotr Nawrot et al.

The computation necessary for training Transformer-based language models has skyrocketed in recent years. This trend has motivated research on efficient training algorithms designed to improve training, validation, and downstream performance faster than standard training. In this work, we revisit three categories of such algorithms: dynamic architectures (layer stacking, layer dropping), batch selection (selective backprop, RHO loss), and efficient optimizers (Lion, Sophia). When pre-training BERT and T5 with a fixed computation budget using such methods, we find that their training, validation, and downstream gains vanish compared to a baseline with a fully-decayed learning rate. We define an evaluation protocol that enables computation to be done on arbitrary machines by mapping all computation time to a reference machine which we call reference system time. We discuss the limitations of our proposed protocol and release our code to encourage rigorous research in efficient training procedures: https://github.com/JeanKaddour/NoTrainNoGain.

Jean Kaddour, Aengus Lynch, Qi Liu et al.

Causal Machine Learning (CausalML) is an umbrella term for machine learning methods that formalize the data-generation process as a structural causal model (SCM). This perspective enables us to reason about the effects of changes to this process (interventions) and what would have happened in hindsight (counterfactuals). We categorize work in CausalML into five groups according to the problems they address: (1) causal supervised learning, (2) causal generative modeling, (3) causal explanations, (4) causal fairness, and (5) causal reinforcement learning. We systematically compare the methods in each category and point out open problems. Further, we review data-modality-specific applications in computer vision, natural language processing, and graph representation learning. Finally, we provide an overview of causal benchmarks and a critical discussion of the state of this nascent field, including recommendations for future work.

Ibrahim Alabdulmohsin, Nicole Chiou, Alexander D'Amour et al.

We address the problem of unsupervised domain adaptation when the source domain differs from the target domain because of a shift in the distribution of a latent subgroup. When this subgroup confounds all observed data, neither covariate shift nor label shift assumptions apply. We show that the optimal target predictor can be non-parametrically identified with the help of concept and proxy variables available only in the source domain, and unlabeled data from the target. The identification results are constructive, immediately suggesting an algorithm for estimating the optimal predictor in the target. For continuous observations, when this algorithm becomes impractical, we propose a latent variable model specific to the data generation process at hand. We show how the approach degrades as the size of the shift changes, and verify that it outperforms both covariate and label shift adjustment.

Vignesh Gopakumar, Ander Gray, Joel Oskarsson et al.

Data-driven surrogate models offer quick approximations to complex numerical and experimental systems but typically lack uncertainty quantification, limiting their reliability in safety-critical applications. While Bayesian methods provide uncertainty estimates, they offer no statistical guarantees and struggle with high-dimensional spatio-temporal problems due to computational costs. We present a conformal prediction (CP) framework that provides statistically guaranteed marginal coverage for surrogate models in a model-agnostic manner with near-zero computational cost. Our approach handles high-dimensional spatio-temporal outputs by performing cell-wise calibration while preserving the tensorial structure of predictions. Through extensive empirical evaluation across diverse applications including fluid dynamics, magnetohydrodynamics, weather forecasting, and fusion diagnostics, we demonstrate that CP achieves empirical coverage with valid error bars regardless of model architecture, training regime, or output dimensionality. We evaluate three nonconformity scores (conformalised quantile regression, absolute error residual, and standard deviation) for both deterministic and probabilistic models, showing that guaranteed coverage holds even for out-of-distribution predictions where models are deployed on physics regimes different from training data. Calibration requires only seconds to minutes on standard hardware. The framework enables rigorous validation of pre-trained surrogate models for downstream applications without retraining. While CP provides marginal rather than conditional coverage and assumes exchangeability between calibration and test data, our method circumvents the curse of dimensionality inherent in traditional uncertainty quantification approaches, offering a practical tool for trustworthy deployment of machine learning in physical sciences.

Valentina Zantedeschi, Luca Franceschi, Jean Kaddour et al.

We propose a continuous optimization framework for discovering a latent directed acyclic graph (DAG) from observational data. Our approach optimizes over the polytope of permutation vectors, the so-called Permutahedron, to learn a topological ordering. Edges can be optimized jointly, or learned conditional on the ordering via a non-differentiable subroutine. Compared to existing continuous optimization approaches our formulation has a number of advantages including: 1. validity: optimizes over exact DAGs as opposed to other relaxations optimizing approximate DAGs; 2. modularity: accommodates any edge-optimization procedure, edge structural parameterization, and optimization loss; 3. end-to-end: either alternately iterates between node-ordering and edge-optimization, or optimizes them jointly. We demonstrate, on real-world data problems in protein-signaling and transcriptional network discovery, that our approach lies on the Pareto frontier of two key metrics, the SID and SHD.

Vignesh Gopakumar, Ander Gray, Dan Giles et al.

Neural operators have emerged as promising surrogate models for solving partial differential equations (PDEs), but struggle to generalise beyond training distributions and are often constrained to a fixed temporal discretisation. This work introduces a physics-informed training framework that addresses these limitations by decomposing PDEs using operator splitting methods, training separate neural operators to learn individual non-linear physical operators while approximating linear operators with fixed finite-difference convolutions. This modular mixture-of-experts architecture enables generalisation to novel physical regimes by explicitly encoding the underlying operator structure. We formulate the modelling task as a neural ordinary differential equation (ODE) where these learned operators constitute the right-hand side, enabling continuous-in-time predictions through standard ODE solvers and implicitly enforcing PDE constraints. Demonstrated on incompressible and compressible Navier-Stokes equations, our approach achieves better convergence and superior performance when generalising to unseen physics. The method remains parameter-efficient, enabling temporal extrapolation beyond training horizons, and provides interpretable components whose behaviour can be verified against known physics.

Jean Kaddour, Srijan Patel, Gbètondji Dovonon et al.

Can AI agents predict whether they will succeed at a task? We study agentic uncertainty by eliciting success probability estimates before, during, and after task execution. All results exhibit agentic overconfidence: some agents that succeed only 22% of the time predict 77% success. Counterintuitively, pre-execution assessment with strictly less information tends to yield better discrimination than standard post-execution review, though differences are not always significant. Adversarial prompting reframing assessment as bug-finding achieves the best calibration.

Valentina Zantedeschi, Matt J. Kusner, Vlad Niculae

We address the problem of learning binary decision trees that partition data for some downstream task. We propose to learn discrete parameters (i.e., for tree traversals and node pruning) and continuous parameters (i.e., for tree split functions and prediction functions) simultaneously using argmin differentiation. We do so by sparsely relaxing a mixed-integer program for the discrete parameters, to allow gradients to pass through the program to continuous parameters. We derive customized algorithms to efficiently compute the forward and backward passes. This means that our tree learning procedure can be used as an (implicit) layer in arbitrary deep networks, and can be optimized with arbitrary loss functions. We demonstrate that our approach produces binary trees that are competitive with existing single tree and ensemble approaches, in both supervised and unsupervised settings. Further, apart from greedy approaches (which do not have competitive accuracies), our method is faster to train than all other tree-learning baselines we compare with. The code for reproducing the results is available at https://github.com/vzantedeschi/LatentTrees.

Gbètondji J-S Dovonon, Michael M. Bronstein, Matt J. Kusner

Transformer-based models have recently become wildly successful across a diverse set of domains. At the same time, recent work has shown empirically and theoretically that Transformers are inherently limited. Specifically, they argue that as model depth increases, Transformers oversmooth, i.e., inputs become more and more similar. A natural question is: How can Transformers achieve these successes given this shortcoming? In this work we test these observations empirically and theoretically and uncover a number of surprising findings. We find that there are cases where feature similarity increases but, contrary to prior results, this is not inevitable, even for existing pre-trained models. Theoretically, we show that smoothing behavior depends on the eigenspectrum of the value and projection weights. We verify this empirically and observe that the sign of layer normalization weights can influence this effect. Our analysis reveals a simple way to parameterize the weights of the Transformer update equations to influence smoothing behavior. We hope that our findings give ML researchers and practitioners additional insight into how to develop future Transformer-based models.

Katherine Tsai, Stephen R. Pfohl, Olawale Salaudeen et al.

We study the problem of domain adaptation under distribution shift, where the shift is due to a change in the distribution of an unobserved, latent variable that confounds both the covariates and the labels. In this setting, neither the covariate shift nor the label shift assumptions apply. Our approach to adaptation employs proximal causal learning, a technique for estimating causal effects in settings where proxies of unobserved confounders are available. We demonstrate that proxy variables allow for adaptation to distribution shift without explicitly recovering or modeling latent variables. We consider two settings, (i) Concept Bottleneck: an additional ''concept'' variable is observed that mediates the relationship between the covariates and labels; (ii) Multi-domain: training data from multiple source domains is available, where each source domain exhibits a different distribution over the latent confounder. We develop a two-stage kernel estimation approach to adapt to complex distribution shifts in both settings. In our experiments, we show that our approach outperforms other methods, notably those which explicitly recover the latent confounder.

Vignesh Gopakumar, Ander Gray, Lorenzo Zanisi et al.

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on solving partial differential equations (PDEs) using numerical methods, which are computationally expensive and often prohibitively slow for real-time applications or large-scale simulations. Neural PDEs have emerged as efficient alternatives to these costly numerical solvers, offering significant computational speed-ups. However, their lack of robust uncertainty quantification (UQ) limits deployment in critical applications. We introduce a model-agnostic, physics-informed conformal prediction (CP) framework that provides guaranteed uncertainty estimates without requiring labelled data. By utilising a physics-based approach, we can quantify and calibrate the model's inconsistencies with the physics rather than the uncertainty arising from the data. Our approach utilises convolutional layers as finite-difference stencils and leverages physics residual errors as nonconformity scores, enabling data-free UQ with marginal and joint coverage guarantees across prediction domains for a range of complex PDEs. We further validate the efficacy of our method on neural PDE models for plasma modelling and shot design in fusion reactors.

Yuchen Zhu, Daniel Augusto de Souza, Zhengyan Shi et al.

We address the problem of reward hacking, where maximising a proxy reward does not necessarily increase the true reward. This is a key concern for Large Language Models (LLMs), as they are often fine-tuned on human preferences that may not accurately reflect a true objective. Existing work uses various tricks such as regularisation, tweaks to the reward model, and reward hacking detectors, to limit the influence that such proxy preferences have on a model. Luckily, in many contexts such as medicine, education, and law, a sparse amount of expert data is often available. In these cases, it is often unclear whether the addition of proxy data can improve policy learning. We outline a set of sufficient conditions on proxy feedback that, if satisfied, indicate that proxy data can provably improve the sample complexity of learning the ground truth policy. These conditions can inform the data collection process for specific tasks. The result implies a parameterisation for LLMs that achieves this improved sample complexity. We detail how one can adapt existing architectures to yield this improved sample complexity.

Leo Richter, Xuanli He, Pasquale Minervini et al.

As language models (LMs) approach human-level performance, a comprehensive understanding of their behavior becomes crucial. This includes evaluating capabilities, biases, task performance, and alignment with societal values. Extensive initial evaluations, including red teaming and diverse benchmarking, can establish a model's behavioral profile. However, subsequent fine-tuning or deployment modifications may alter these behaviors in unintended ways. We present a method for continual Behavioral Shift Auditing (BSA) in LMs. Building on recent work in hypothesis testing, our auditing test detects behavioral shifts solely through model generations. Our test compares model generations from a baseline model to those of the model under scrutiny and provides theoretical guarantees for change detection while controlling false positives. The test features a configurable tolerance parameter that adjusts sensitivity to behavioral changes for different use cases. We evaluate our approach using two case studies: monitoring changes in (a) toxicity and (b) translation performance. We find that the test is able to detect meaningful changes in behavior distributions using just hundreds of examples.

Jean Kaddour, Linqing Liu, Ricardo Silva et al.

Recently, flat-minima optimizers, which seek to find parameters in low-loss neighborhoods, have been shown to improve a neural network's generalization performance over stochastic and adaptive gradient-based optimizers. Two methods have received significant attention due to their scalability: 1. Stochastic Weight Averaging (SWA), and 2. Sharpness-Aware Minimization (SAM). However, there has been limited investigation into their properties and no systematic benchmarking of them across different domains. We fill this gap here by comparing the loss surfaces of the models trained with each method and through broad benchmarking across computer vision, natural language processing, and graph representation learning tasks. We discover several surprising findings from these results, which we hope will help researchers further improve deep learning optimizers, and practitioners identify the right optimizer for their problem.

Natalie Maus, Haydn T. Jones, Juston S. Moore et al.

Bayesian optimization over the latent spaces of deep autoencoder models (DAEs) has recently emerged as a promising new approach for optimizing challenging black-box functions over structured, discrete, hard-to-enumerate search spaces (e.g., molecules). Here the DAE dramatically simplifies the search space by mapping inputs into a continuous latent space where familiar Bayesian optimization tools can be more readily applied. Despite this simplification, the latent space typically remains high-dimensional. Thus, even with a well-suited latent space, these approaches do not necessarily provide a complete solution, but may rather shift the structured optimization problem to a high-dimensional one. In this paper, we propose LOL-BO, which adapts the notion of trust regions explored in recent work on high-dimensional Bayesian optimization to the structured setting. By reformulating the encoder to function as both an encoder for the DAE globally and as a deep kernel for the surrogate model within a trust region, we better align the notion of local optimization in the latent space with local optimization in the input space. LOL-BO achieves as much as 20 times improvement over state-of-the-art latent space Bayesian optimization methods across six real-world benchmarks, demonstrating that improvement in optimization strategies is as important as developing better DAE models.

Nitin Agrawal, James Bell, Adrià Gascón et al.

We address the problem of efficiently verifying a commitment in a two-party computation. This addresses the scenario where a party P1 commits to a value $x$ to be used in a subsequent secure computation with another party P2 that wants to receive assurance that P1 did not cheat, i.e. that $x$ was indeed the value inputted into the secure computation. Our constructions operate in the publicly verifiable covert (PVC) security model, which is a relaxation of the malicious model of MPC appropriate in settings where P1 faces a reputational harm if caught cheating. We introduce the notion of PVC commitment scheme and indexed hash functions to build commitments schemes tailored to the PVC framework, and propose constructions for both arithmetic and Boolean circuits that result in very efficient circuits. From a practical standpoint, our constructions for Boolean circuits are $60\times$ faster to evaluate securely, and use $36\times$ less communication than baseline methods based on hashing. Moreover, we show that our constructions are tight in terms of required non-linear operations, by proving lower bounds on the nonlinear gate count of commitment verification circuits. Finally, we present a technique to amplify the security properties our constructions that allows to efficiently recover malicious guarantees with statistical security.

Limor Gultchin, David S. Watson, Matt J. Kusner et al.

We examine the problem of causal response estimation for complex objects (e.g., text, images, genomics). In this setting, classical \emph{atomic} interventions are often not available (e.g., changes to characters, pixels, DNA base-pairs). Instead, we only have access to indirect or \emph{crude} interventions (e.g., enrolling in a writing program, modifying a scene, applying a gene therapy). In this work, we formalize this problem and provide an initial solution. Given a collection of candidate mediators, we propose (a) a two-step method for predicting the causal responses of crude interventions; and (b) a testing procedure to identify mediators of crude interventions. We demonstrate, on a range of simulated and real-world-inspired examples, that our approach allows us to efficiently estimate the effect of crude interventions with limited data from new treatment regimes.

Jean Kaddour, Yuchen Zhu, Qi Liu et al.

We address the estimation of conditional average treatment effects (CATEs) for structured treatments (e.g., graphs, images, texts). Given a weak condition on the effect, we propose the generalized Robinson decomposition, which (i) isolates the causal estimand (reducing regularization bias), (ii) allows one to plug in arbitrary models for learning, and (iii) possesses a quasi-oracle convergence guarantee under mild assumptions. In experiments with small-world and molecular graphs we demonstrate that our approach outperforms prior work in CATE estimation.

Afsaneh Mastouri, Yuchen Zhu, Limor Gultchin et al.

We address the problem of causal effect estimation in the presence of unobserved confounding, but where proxies for the latent confounder(s) are observed. We propose two kernel-based methods for nonlinear causal effect estimation in this setting: (a) a two-stage regression approach, and (b) a maximum moment restriction approach. We focus on the proximal causal learning setting, but our methods can be used to solve a wider class of inverse problems characterised by a Fredholm integral equation. In particular, we provide a unifying view of two-stage and moment restriction approaches for solving this problem in a nonlinear setting. We provide consistency guarantees for each algorithm, and we demonstrate these approaches achieve competitive results on synthetic data and data simulating a real-world task. In particular, our approach outperforms earlier methods that are not suited to leveraging proxy variables.

John Bradshaw, Brooks Paige, Matt J. Kusner et al.

When designing new molecules with particular properties, it is not only important what to make but crucially how to make it. These instructions form a synthesis directed acyclic graph (DAG), describing how a large vocabulary of simple building blocks can be recursively combined through chemical reactions to create more complicated molecules of interest. In contrast, many current deep generative models for molecules ignore synthesizability. We therefore propose a deep generative model that better represents the real world process, by directly outputting molecule synthesis DAGs. We argue that this provides sensible inductive biases, ensuring that our model searches over the same chemical space that chemists would also have access to, as well as interpretability. We show that our approach is able to model chemical space well, producing a wide range of diverse molecules, and allows for unconstrained optimization of an inherently constrained problem: maximize certain chemical properties such that discovered molecules are synthesizable.

Niki Kilbertus, Matt J. Kusner, Ricardo Silva

Causal treatment effect estimation is a key problem that arises in a variety of real-world settings, from personalized medicine to governmental policy making. There has been a flurry of recent work in machine learning on estimating causal effects when one has access to an instrument. However, to achieve identifiability, they in general require one-size-fits-all assumptions such as an additive error model for the outcome. An alternative is partial identification, which provides bounds on the causal effect. Little exists in terms of bounding methods that can deal with the most general case, where the treatment itself can be continuous. Moreover, bounding methods generally do not allow for a continuum of assumptions on the shape of the causal effect that can smoothly trade off stronger background knowledge for more informative bounds. In this work, we provide a method for causal effect bounding in continuous distributions, leveraging recent advances in gradient-based methods for the optimization of computationally intractable objective functions. We demonstrate on a set of synthetic and real-world data that our bounds capture the causal effect when additive methods fail, providing a useful range of answers compatible with observation as opposed to relying on unwarranted structural assumptions.

Qi Liu, Matt J. Kusner, Phil Blunsom

Contextual embeddings, such as ELMo and BERT, move beyond global word representations like Word2Vec and achieve ground-breaking performance on a wide range of natural language processing tasks. Contextual embeddings assign each word a representation based on its context, thereby capturing uses of words across varied contexts and encoding knowledge that transfers across languages. In this survey, we review existing contextual embedding models, cross-lingual polyglot pre-training, the application of contextual embeddings in downstream tasks, model compression, and model analyses.

Limor Gultchin, Matt J. Kusner, Varun Kanade et al.

Discovering the causal effect of a decision is critical to nearly all forms of decision-making. In particular, it is a key quantity in drug development, in crafting government policy, and when implementing a real-world machine learning system. Given only observational data, confounders often obscure the true causal effect. Luckily, in some cases, it is possible to recover the causal effect by using certain observed variables to adjust for the effects of confounders. However, without access to the true causal model, finding this adjustment requires brute-force search. In this work, we present an algorithm that exploits auxiliary variables, similar to instruments, in order to find an appropriate adjustment by a gradient-based optimization method. We demonstrate that it outperforms practical alternatives in estimating the true causal effect, without knowledge of the full causal graph.

Valentina Zantedeschi, Fabrizio Falasca, Alyson Douglas et al.

One of the greatest sources of uncertainty in future climate projections comes from limitations in modelling clouds and in understanding how different cloud types interact with the climate system. A key first step in reducing this uncertainty is to accurately classify cloud types at high spatial and temporal resolution. In this paper, we introduce Cumulo, a benchmark dataset for training and evaluating global cloud classification models. It consists of one year of 1km resolution MODIS hyperspectral imagery merged with pixel-width 'tracks' of CloudSat cloud labels. Bringing these complementary datasets together is a crucial first step, enabling the Machine-Learning community to develop innovative new techniques which could greatly benefit the Climate community. To showcase Cumulo, we provide baseline performance analysis using an invertible flow generative model (IResNet), which further allows us to discover new sub-classes for a given cloud class by exploring the latent space. To compare methods, we introduce a set of evaluation criteria, to identify models that are not only accurate, but also physically-realistic. CUMULO can be download from https://www.dropbox.com/sh/i3s9q2v2jjyk2it/AACxXnXfMF5wuIqLXqH4NJOra?dl=0 .

Nitin Agrawal, Ali Shahin Shamsabadi, Matt J. Kusner et al.

Recently, there has been a wealth of effort devoted to the design of secure protocols for machine learning tasks. Much of this is aimed at enabling secure prediction from highly-accurate Deep Neural Networks (DNNs). However, as DNNs are trained on data, a key question is how such models can be also trained securely. The few prior works on secure DNN training have focused either on designing custom protocols for existing training algorithms, or on developing tailored training algorithms and then applying generic secure protocols. In this work, we investigate the advantages of designing training algorithms alongside a novel secure protocol, incorporating optimizations on both fronts. We present QUOTIENT, a new method for discretized training of DNNs, along with a customized secure two-party protocol for it. QUOTIENT incorporates key components of state-of-the-art DNN training such as layer normalization and adaptive gradient methods, and improves upon the state-of-the-art in DNN training in two-party computation. Compared to prior work, we obtain an improvement of 50X in WAN time and 6% in absolute accuracy.

Niki Kilbertus, Philip J. Ball, Matt J. Kusner et al.

Causal approaches to fairness have seen substantial recent interest, both from the machine learning community and from wider parties interested in ethical prediction algorithms. In no small part, this has been due to the fact that causal models allow one to simultaneously leverage data and expert knowledge to remove discriminatory effects from predictions. However, one of the primary assumptions in causal modeling is that you know the causal graph. This introduces a new opportunity for bias, caused by misspecifying the causal model. One common way for misspecification to occur is via unmeasured confounding: the true causal effect between variables is partially described by unobserved quantities. In this work we design tools to assess the sensitivity of fairness measures to this confounding for the popular class of non-linear additive noise models (ANMs). Specifically, we give a procedure for computing the maximum difference between two counterfactually fair predictors, where one has become biased due to confounding. For the case of bivariate confounding our technique can be swiftly computed via a sequence of closed-form updates. For multivariate confounding we give an algorithm that can be efficiently solved via automatic differentiation. We demonstrate our new sensitivity analysis tools in real-world fairness scenarios to assess the bias arising from confounding.

John Bradshaw, Brooks Paige, Matt J. Kusner et al.

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees that the molecules can actually be synthesized in practice. We propose a new molecule generation model, mirroring a more realistic real-world process, where (a) reactants are selected, and (b) combined to form more complex molecules. More specifically, our generative model proposes a bag of initial reactants (selected from a pool of commercially-available molecules) and uses a reaction model to predict how they react together to generate new molecules. We first show that the model can generate diverse, valid and unique molecules due to the useful inductive biases of modeling reactions. Furthermore, our model allows chemists to interrogate not only the properties of the generated molecules but also the feasibility of the synthesis routes. We conclude by using our model to solve retrosynthesis problems, predicting a set of reactants that can produce a target product.

Zhixiang Eddie Xu, Matt J. Kusner, Kilian Q. Weinberger et al.

As machine learning transitions increasingly towards real world applications controlling the test-time cost of algorithms becomes more and more crucial. Recent work, such as the Greedy Miser and Speedboost, incorporate test-time budget constraints into the training procedure and learn classifiers that provably stay within budget (in expectation). However, so far, these algorithms are limited to the supervised learning scenario where sufficient amounts of labeled data are available. In this paper we investigate the common scenario where labeled data is scarce but unlabeled data is available in abundance. We propose an algorithm that leverages the unlabeled data (through Laplace smoothing) and learns classifiers with budget constraints. Our model, based on gradient boosted regression trees (GBRT), is, to our knowledge, the first algorithm for semi-supervised budgeted learning.

Amartya Sanyal, Matt J. Kusner, Adrià Gascón et al.

Machine learning methods are widely used for a variety of prediction problems. \emph{Prediction as a service} is a paradigm in which service providers with technological expertise and computational resources may perform predictions for clients. However, data privacy severely restricts the applicability of such services, unless measures to keep client data private (even from the service provider) are designed. Equally important is to minimize the amount of computation and communication required between client and server. Fully homomorphic encryption offers a possible way out, whereby clients may encrypt their data, and on which the server may perform arithmetic computations. The main drawback of using fully homomorphic encryption is the amount of time required to evaluate large machine learning models on encrypted data. We combine ideas from the machine learning literature, particularly work on binarization and sparsification of neural networks, together with algorithmic tools to speed-up and parallelize computation using encrypted data.

Niki Kilbertus, Adrià Gascón, Matt J. Kusner et al.

Recent work has explored how to train machine learning models which do not discriminate against any subgroup of the population as determined by sensitive attributes such as gender or race. To avoid disparate treatment, sensitive attributes should not be considered. On the other hand, in order to avoid disparate impact, sensitive attributes must be examined, e.g., in order to learn a fair model, or to check if a given model is fair. We introduce methods from secure multi-party computation which allow us to avoid both. By encrypting sensitive attributes, we show how an outcome-based fair model may be learned, checked, or have its outputs verified and held to account, without users revealing their sensitive attributes.

Matt J. Kusner, Chris Russell, Joshua R. Loftus et al.

Most approaches in algorithmic fairness constrain machine learning methods so the resulting predictions satisfy one of several intuitive notions of fairness. While this may help private companies comply with non-discrimination laws or avoid negative publicity, we believe it is often too little, too late. By the time the training data is collected, individuals in disadvantaged groups have already suffered from discrimination and lost opportunities due to factors out of their control. In the present work we focus instead on interventions such as a new public policy, and in particular, how to maximize their positive effects while improving the fairness of the overall system. We use causal methods to model the effects of interventions, allowing for potential interference--each individual's outcome may depend on who else receives the intervention. We demonstrate this with an example of allocating a budget of teaching resources using a dataset of schools in New York City.

John Bradshaw, Matt J. Kusner, Brooks Paige et al.

Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction data. Instead of predicting product molecules directly from reactant molecules in one shot, learning a model of electron movement has the benefits of (a) being easy for chemists to interpret, (b) incorporating constraints of chemistry, such as balanced atom counts before and after the reaction, and (c) naturally encoding the sparsity of chemical reactions, which usually involve changes in only a small number of atoms in the reactants.We design a method to extract approximate reaction paths from any dataset of atom-mapped reaction SMILES strings. Our model achieves excellent performance on an important subset of the USPTO reaction dataset, comparing favorably to the strongest baselines. Furthermore, we show that our model recovers a basic knowledge of chemistry without being explicitly trained to do so.

Joshua R. Loftus, Chris Russell, Matt J. Kusner et al.

In this work, we argue for the importance of causal reasoning in creating fair algorithms for decision making. We give a review of existing approaches to fairness, describe work in causality necessary for the understanding of causal approaches, argue why causality is necessary for any approach that wishes to be fair, and give a detailed analysis of the many recent approaches to causality-based fairness.

David Janz, Jos van der Westhuizen, Brooks Paige et al.

Deep generative models have been successfully used to learn representations for high-dimensional discrete spaces by representing discrete objects as sequences and employing powerful sequence-based deep models. Unfortunately, these sequence-based models often produce invalid sequences: sequences which do not represent any underlying discrete structure; invalid sequences hinder the utility of such models. As a step towards solving this problem, we propose to learn a deep recurrent validator model, which can estimate whether a partial sequence can function as the beginning of a full, valid sequence. This validator provides insight as to how individual sequence elements influence the validity of the overall sequence, and can be used to constrain sequence based models to generate valid sequences -- and thus faithfully model discrete objects. Our approach is inspired by reinforcement learning, where an oracle which can evaluate validity of complete sequences provides a sparse reward signal. We demonstrate its effectiveness as a generative model of Python 3 source code for mathematical expressions, and in improving the ability of a variational autoencoder trained on SMILES strings to decode valid molecular structures.

Matt J. Kusner, Joshua R. Loftus, Chris Russell et al.

Machine learning can impact people with legal or ethical consequences when it is used to automate decisions in areas such as insurance, lending, hiring, and predictive policing. In many of these scenarios, previous decisions have been made that are unfairly biased against certain subpopulations, for example those of a particular race, gender, or sexual orientation. Since this past data may be biased, machine learning predictors must account for this to avoid perpetuating or creating discriminatory practices. In this paper, we develop a framework for modeling fairness using tools from causal inference. Our definition of counterfactual fairness captures the intuition that a decision is fair towards an individual if it is the same in (a) the actual world and (b) a counterfactual world where the individual belonged to a different demographic group. We demonstrate our framework on a real-world problem of fair prediction of success in law school.

Matt J. Kusner, Brooks Paige, José Miguel Hernández-Lobato

Deep generative models have been wildly successful at learning coherent latent representations for continuous data such as video and audio. However, generative modeling of discrete data such as arithmetic expressions and molecular structures still poses significant challenges. Crucially, state-of-the-art methods often produce outputs that are not valid. We make the key observation that frequently, discrete data can be represented as a parse tree from a context-free grammar. We propose a variational autoencoder which encodes and decodes directly to and from these parse trees, ensuring the generated outputs are always valid. Surprisingly, we show that not only does our model more often generate valid outputs, it also learns a more coherent latent space in which nearby points decode to similar discrete outputs. We demonstrate the effectiveness of our learned models by showing their improved performance in Bayesian optimization for symbolic regression and molecular synthesis.

Matt J. Kusner, José Miguel Hernández-Lobato

Generative Adversarial Networks (GAN) have limitations when the goal is to generate sequences of discrete elements. The reason for this is that samples from a distribution on discrete objects such as the multinomial are not differentiable with respect to the distribution parameters. This problem can be avoided by using the Gumbel-softmax distribution, which is a continuous approximation to a multinomial distribution parameterized in terms of the softmax function. In this work, we evaluate the performance of GANs based on recurrent neural networks with Gumbel-softmax output distributions in the task of generating sequences of discrete elements.

Matt J. Kusner, Yu Sun, Karthik Sridharan et al.

Causal inference deals with identifying which random variables "cause" or control other random variables. Recent advances on the topic of causal inference based on tools from statistical estimation and machine learning have resulted in practical algorithms for causal inference. Causal inference has the potential to have significant impact on medical research, prevention and control of diseases, and identifying factors that impact economic changes to name just a few. However, these promising applications for causal inference are often ones that involve sensitive or personal data of users that need to be kept private (e.g., medical records, personal finances, etc). Therefore, there is a need for the development of causal inference methods that preserve data privacy. We study the problem of inferring causality using the current, popular causal inference framework, the additive noise model (ANM) while simultaneously ensuring privacy of the users. Our framework provides differential privacy guarantees for a variety of ANM variants. We run extensive experiments, and demonstrate that our techniques are practical and easy to implement.

Jacob R. Gardner, Paul Upchurch, Matt J. Kusner et al.

Many tasks in computer vision can be cast as a "label changing" problem, where the goal is to make a semantic change to the appearance of an image or some subject in an image in order to alter the class membership. Although successful task-specific methods have been developed for some label changing applications, to date no general purpose method exists. Motivated by this we propose deep manifold traversal, a method that addresses the problem in its most general form: it first approximates the manifold of natural images then morphs a test image along a traversal path away from a source class and towards a target class while staying near the manifold throughout. The resulting algorithm is surprisingly effective and versatile. It is completely data driven, requiring only an example set of images from the desired source and target domains. We demonstrate deep manifold traversal on highly diverse label changing tasks: changing an individual's appearance (age and hair color), changing the season of an outdoor image, and transforming a city skyline towards nighttime.

Matt J. Kusner, Jacob R. Gardner, Roman Garnett et al.

Bayesian optimization is a powerful tool for fine-tuning the hyper-parameters of a wide variety of machine learning models. The success of machine learning has led practitioners in diverse real-world settings to learn classifiers for practical problems. As machine learning becomes commonplace, Bayesian optimization becomes an attractive method for practitioners to automate the process of classifier hyper-parameter tuning. A key observation is that the data used for tuning models in these settings is often sensitive. Certain data such as genetic predisposition, personal email statistics, and car accident history, if not properly private, may be at risk of being inferred from Bayesian optimization outputs. To address this, we introduce methods for releasing the best hyper-parameters and classifier accuracy privately. Leveraging the strong theoretical guarantees of differential privacy and known Bayesian optimization convergence bounds, we prove that under a GP assumption these private quantities are also near-optimal. Finally, even if this assumption is not satisfied, we can use different smoothness guarantees to protect privacy.

Matt J. Kusner, Nicholas I. Kolkin, Stephen Tyree et al.

Covariance and histogram image descriptors provide an effective way to capture information about images. Both excel when used in combination with special purpose distance metrics. For covariance descriptors these metrics measure the distance along the non-Euclidean Riemannian manifold of symmetric positive definite matrices. For histogram descriptors the Earth Mover's distance measures the optimal transport between two histograms. Although more precise, these distance metrics are very expensive to compute, making them impractical in many applications, even for data sets of only a few thousand examples. In this paper we present two methods to compress the size of covariance and histogram datasets with only marginal increases in test error for k-nearest neighbor classification. Specifically, we show that we can reduce data sets to 16% and in some cases as little as 2% of their original size, while approximately matching the test error of kNN classification on the full training set. In fact, because the compressed set is learned in a supervised fashion, it sometimes even outperforms the full data set, while requiring only a fraction of the space and drastically reducing test-time computation.

Zhixiang Xu, Matt J. Kusner, Kilian Q. Weinberger et al.

Recently, machine learning algorithms have successfully entered large-scale real-world industrial applications (e.g. search engines and email spam filters). Here, the CPU cost during test time must be budgeted and accounted for. In this paper, we address the challenge of balancing the test-time cost and the classifier accuracy in a principled fashion. The test-time cost of a classifier is often dominated by the computation required for feature extraction-which can vary drastically across eatures. We decrease this extraction time by constructing a tree of classifiers, through which test inputs traverse along individual paths. Each path extracts different features and is optimized for a specific sub-partition of the input space. By only computing features for inputs that benefit from them the most, our cost sensitive tree of classifiers can match the high accuracies of the current state-of-the-art at a small fraction of the computational cost.