Jennifer Chayes

Shengchao Liu, Weitao Du, Yanjing Li et al.

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building blocks, and machine learning has emerged as a highly effective and powerful tool for modeling their geometric structures. Nevertheless, due to the rapidly evolving process of the field and the knowledge gap between science (e.g., physics, chemistry, & biology) and machine learning communities, a benchmarking study on geometrical representation for such data has not been conducted. To address such an issue, in this paper, we first provide a unified view of the current symmetry-informed geometric methods, classifying them into three main categories: invariance, equivariance with spherical frame basis, and equivariance with vector frame basis. Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies. Geom3D contains 16 advanced symmetry-informed geometric representation models and 14 geometric pretraining methods over 46 diverse datasets, including small molecules, proteins, and crystalline materials. We hope that Geom3D can, on the one hand, eliminate barriers for machine learning researchers interested in exploring scientific problems; and, on the other hand, provide valuable guidance for researchers in computational chemistry, structural biology, and materials science, aiding in the informed selection of representation techniques for specific applications.

Shengchao Liu, Divin Yan, Weitao Du et al.

Artificial intelligence models have shown great potential in structure-based drug design, generating ligands with high binding affinities. However, existing models have often overlooked a crucial physical constraint: atoms must maintain a minimum pairwise distance to avoid separation violation, a phenomenon governed by the balance of attractive and repulsive forces. To mitigate such separation violations, we propose NucleusDiff. It models the interactions between atomic nuclei and their surrounding electron clouds by enforcing the distance constraint between the nuclei and manifolds. We quantitatively evaluate NucleusDiff using the CrossDocked2020 dataset and a COVID-19 therapeutic target, demonstrating that NucleusDiff reduces violation rate by up to 100.00% and enhances binding affinity by up to 22.16%, surpassing state-of-the-art models for structure-based drug design. We also provide qualitative analysis through manifold sampling, visually confirming the effectiveness of NucleusDiff in reducing separation violations and improving binding affinities.

Yeganeh Alimohammadi, Karissa Huang, Christian Borgs et al.

Online social platforms increasingly rely on crowd-sourced systems to label misleading content at scale, but these systems must both aggregate users' evaluations and decide whose evaluations to trust. To address the latter, many platforms audit users by rewarding agreement with the final aggregate outcome, a design we term consensus-based auditing. We analyze the consequences of this design in X's Community Notes, which in September 2022 adopted consensus-based auditing that ties users' eligibility for participation to agreement with the eventual platform outcome. We find evidence of strategic conformity: minority contributors' evaluations drift toward the majority and their participation share falls on controversial topics, where independent signals matter most. We formalize this mechanism in a behavioral model in which contributors trade off private beliefs against anticipated penalties for disagreement. Motivated by these findings, we propose a two-stage auditing and aggregation algorithm that weights contributors by the stability of their past residuals rather than by agreement with the majority. The method first accounts for differences across content and contributors, and then measures how predictable each contributor's evaluations are relative to the latent-factor model. Contributors whose evaluations are consistently informative receive greater influence in aggregation, even when they disagree with the prevailing consensus. In the Community Notes data, this approach improves out-of-sample predictive performance while avoiding penalization of disagreement.

Shengchao Liu, Weitao Du, Hannan Xu et al.

In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and exploring pocket sites. There has been a long history of improving the efficiency of MD simulations through better numerical methods and, more recently, by utilizing machine learning (ML) methods. Yet, challenges remain, such as accurate modeling of extended-timescale simulations. To address this issue, we propose NeuralMD, the first ML surrogate that can facilitate numerical MD and provide accurate simulations in protein-ligand binding dynamics. We propose a principled approach that incorporates a novel physics-informed multi-grained group symmetric framework. Specifically, we propose (1) the BindingNet model that satisfies group symmetry using vector frames and captures the multi-level protein-ligand interactions, and (2) an augmented neural differential equation solver that learns the trajectory under Newtonian mechanics. For the experiment, we design ten single-trajectory and three multi-trajectory binding simulation tasks. We demonstrate the efficiency and effectiveness of NeuralMD, achieving over 1K$\times$ speedup compared to standard numerical MD simulations. NeuralMD also outperforms all other ML approaches, achieving up to 15$\times$ reduction in reconstruction error and 70% increase in validity. Additionally, we qualitatively illustrate that the oscillations in the predicted trajectories align more closely with ground-truth dynamics than those of other machine-learning methods. We believe NeuralMD paves the foundation for a new research paradigm in simulating protein-ligand dynamics.

Christian Borgs, Jennifer Chayes, Christian Ikeokwu et al.

On social networks, algorithmic personalization drives users into filter bubbles where they rarely see content that deviates from their interests. We present a model for content curation and personalization that avoids filter bubbles, along with algorithmic guarantees and nearly matching lower bounds. In our model, the platform interacts with $n$ users over $T$ timesteps, choosing content for each user from $k$ categories. The platform receives stochastic rewards as in a multi-arm bandit. To avoid filter bubbles, we draw on the intuition that if some users are shown some category of content, then all users should see at least a small amount of that content. We first analyze a naive formalization of this intuition and show it has unintended consequences: it leads to ``tyranny of the majority'' with the burden of diversification borne disproportionately by those with minority interests. This leads us to our model which distributes this burden more equitably. We require that the probability any user is shown a particular type of content is at least $γ$ times the average probability all users are shown that type of content. Full personalization corresponds to $γ= 0$ and complete homogenization corresponds to $γ= 1$; hence, $γ$ encodes a hard cap on the level of personalization. We also analyze additional formulations where the platform can exceed its cap but pays a penalty proportional to its constraint violation. We provide algorithmic guarantees for optimizing recommendations subject to these constraints. These include nearly matching upper and lower bounds for the entire range of $γ\in [0,1]$ showing that the reward of a multi-agent variant of UCB is nearly optimal. Using real-world preference data, we empirically verify that under our model, users share the burden of diversification with only minor utility loss under our constraints.

David Rolnick, Priya L. Donti, Lynn H. Kaack et al.

Climate change is one of the greatest challenges facing humanity, and we, as machine learning experts, may wonder how we can help. Here we describe how machine learning can be a powerful tool in reducing greenhouse gas emissions and helping society adapt to a changing climate. From smart grids to disaster management, we identify high impact problems where existing gaps can be filled by machine learning, in collaboration with other fields. Our recommendations encompass exciting research questions as well as promising business opportunities. We call on the machine learning community to join the global effort against climate change.

Victor Schmidt, Alexandra Luccioni, S. Karthik Mukkavilli et al.

We present a project that aims to generate images that depict accurate, vivid, and personalized outcomes of climate change using Cycle-Consistent Adversarial Networks (CycleGANs). By training our CycleGAN model on street-view images of houses before and after extreme weather events (e.g. floods, forest fires, etc.), we learn a mapping that can then be applied to images of locations that have not yet experienced these events. This visual transformation is paired with climate model predictions to assess likelihood and type of climate-related events in the long term (50 years) in order to bring the future closer in the viewers mind. The eventual goal of our project is to enable individuals to make more informed choices about their climate future by creating a more visceral understanding of the effects of climate change, while maintaining scientific credibility by drawing on climate model projections.

Alexey Romanov, Maria De-Arteaga, Hanna Wallach et al.

There is a growing body of work that proposes methods for mitigating bias in machine learning systems. These methods typically rely on access to protected attributes such as race, gender, or age. However, this raises two significant challenges: (1) protected attributes may not be available or it may not be legal to use them, and (2) it is often desirable to simultaneously consider multiple protected attributes, as well as their intersections. In the context of mitigating bias in occupation classification, we propose a method for discouraging correlation between the predicted probability of an individual's true occupation and a word embedding of their name. This method leverages the societal biases that are encoded in word embeddings, eliminating the need for access to protected attributes. Crucially, it only requires access to individuals' names at training time and not at deployment time. We evaluate two variations of our proposed method using a large-scale dataset of online biographies. We find that both variations simultaneously reduce race and gender biases, with almost no reduction in the classifier's overall true positive rate.

Alexander Ratner, Dan Alistarh, Gustavo Alonso et al.

Machine learning (ML) techniques are enjoying rapidly increasing adoption. However, designing and implementing the systems that support ML models in real-world deployments remains a significant obstacle, in large part due to the radically different development and deployment profile of modern ML methods, and the range of practical concerns that come with broader adoption. We propose to foster a new systems machine learning research community at the intersection of the traditional systems and ML communities, focused on topics such as hardware systems for ML, software systems for ML, and ML optimized for metrics beyond predictive accuracy. To do this, we describe a new conference, MLSys, that explicitly targets research at the intersection of systems and machine learning with a program committee split evenly between experts in systems and ML, and an explicit focus on topics at the intersection of the two.

Maria De-Arteaga, Alexey Romanov, Hanna Wallach et al.

We present a large-scale study of gender bias in occupation classification, a task where the use of machine learning may lead to negative outcomes on peoples' lives. We analyze the potential allocation harms that can result from semantic representation bias. To do so, we study the impact on occupation classification of including explicit gender indicators---such as first names and pronouns---in different semantic representations of online biographies. Additionally, we quantify the bias that remains when these indicators are "scrubbed," and describe proxy behavior that occurs in the absence of explicit gender indicators. As we demonstrate, differences in true positive rates between genders are correlated with existing gender imbalances in occupations, which may compound these imbalances.

Christian Borgs, Jennifer Chayes, Adam Smith et al.

We consider the following fundamental question on $ε$-differential privacy. Consider an arbitrary $ε$-differentially private algorithm defined on a subset of the input space. Is it possible to extend it to an $ε'$-differentially private algorithm on the whole input space for some $ε'$ comparable with $ε$? In this note we answer affirmatively this question for $ε'=2ε$. Our result applies to every input metric space and space of possible outputs. This result originally appeared in a recent paper by the authors [BCSZ18]. We present a self-contained version in this note, in the hopes that it will be broadly useful.

Christian Borgs, Jennifer Chayes, Adam Smith et al.

Motivated by growing concerns over ensuring privacy on social networks, we develop new algorithms and impossibility results for fitting complex statistical models to network data subject to rigorous privacy guarantees. We consider the so-called node-differentially private algorithms, which compute information about a graph or network while provably revealing almost no information about the presence or absence of a particular node in the graph. We provide new algorithms for node-differentially private estimation for a popular and expressive family of network models: stochastic block models and their generalization, graphons. Our algorithms improve on prior work, reducing their error quadratically and matching, in many regimes, the optimal nonprivate algorithm. We also show that for the simplest random graph models ($G(n,p)$ and $G(n,m)$), node-private algorithms can be qualitatively more accurate than for more complex models---converging at a rate of $\frac{1}{ε^2 n^{3}}$ instead of $\frac{1}{ε^2 n^2}$. This result uses a new extension lemma for differentially private algorithms that we hope will be broadly useful.

Pratik Chaudhari, Anna Choromanska, Stefano Soatto et al.

This paper proposes a new optimization algorithm called Entropy-SGD for training deep neural networks that is motivated by the local geometry of the energy landscape. Local extrema with low generalization error have a large proportion of almost-zero eigenvalues in the Hessian with very few positive or negative eigenvalues. We leverage upon this observation to construct a local-entropy-based objective function that favors well-generalizable solutions lying in large flat regions of the energy landscape, while avoiding poorly-generalizable solutions located in the sharp valleys. Conceptually, our algorithm resembles two nested loops of SGD where we use Langevin dynamics in the inner loop to compute the gradient of the local entropy before each update of the weights. We show that the new objective has a smoother energy landscape and show improved generalization over SGD using uniform stability, under certain assumptions. Our experiments on convolutional and recurrent networks demonstrate that Entropy-SGD compares favorably to state-of-the-art techniques in terms of generalization error and training time.

Carlo Baldassi, Christian Borgs, Jennifer Chayes et al.

In artificial neural networks, learning from data is a computationally demanding task in which a large number of connection weights are iteratively tuned through stochastic-gradient-based heuristic processes over a cost-function. It is not well understood how learning occurs in these systems, in particular how they avoid getting trapped in configurations with poor computational performance. Here we study the difficult case of networks with discrete weights, where the optimization landscape is very rough even for simple architectures, and provide theoretical and numerical evidence of the existence of rare - but extremely dense and accessible - regions of configurations in the network weight space. We define a novel measure, which we call the "robust ensemble" (RE), which suppresses trapping by isolated configurations and amplifies the role of these dense regions. We analytically compute the RE in some exactly solvable models, and also provide a general algorithmic scheme which is straightforward to implement: define a cost-function given by a sum of a finite number of replicas of the original cost-function, with a constraint centering the replicas around a driving assignment. To illustrate this, we derive several powerful new algorithms, ranging from Markov Chains to message passing to gradient descent processes, where the algorithms target the robust dense states, resulting in substantial improvements in performance. The weak dependence on the number of precision bits of the weights leads us to conjecture that very similar reasoning applies to more conventional neural networks. Analogous algorithmic schemes can also be applied to other optimization problems.

Furong Huang, Animashree Anandkumar, Christian Borgs et al.

Cataloging the neuronal cell types that comprise circuitry of individual brain regions is a major goal of modern neuroscience and the BRAIN initiative. Single-cell RNA sequencing can now be used to measure the gene expression profiles of individual neurons and to categorize neurons based on their gene expression profiles. While the single-cell techniques are extremely powerful and hold great promise, they are currently still labor intensive, have a high cost per cell, and, most importantly, do not provide information on spatial distribution of cell types in specific regions of the brain. We propose a complementary approach that uses computational methods to infer the cell types and their gene expression profiles through analysis of brain-wide single-cell resolution in situ hybridization (ISH) imagery contained in the Allen Brain Atlas (ABA). We measure the spatial distribution of neurons labeled in the ISH image for each gene and model it as a spatial point process mixture, whose mixture weights are given by the cell types which express that gene. By fitting a point process mixture model jointly to the ISH images, we infer both the spatial point process distribution for each cell type and their gene expression profile. We validate our predictions of cell type-specific gene expression profiles using single cell RNA sequencing data, recently published for the mouse somatosensory cortex. Jointly with the gene expression profiles, cell features such as cell size, orientation, intensity and local density level are inferred per cell type.

Christian Borgs, Jennifer Chayes, Adrian Marple et al.

We provide the first social choice theory approach to the question of what constitutes a community in a social network. Inspired by the classic preferences models in social choice theory, we start from an abstract social network framework, called preference networks; these consist of a finite set of members where each member has a total-ranking preference of all members in the set. Within this framework, we develop two complementary approaches to axiomatically study the formation and structures of communities. (1) We apply social choice theory and define communities indirectly by postulating that they are fixed points of a preference aggregation function obeying certain desirable axioms. (2) We directly postulate desirable axioms for communities without reference to preference aggregation, leading to eight natural community axioms. These approaches allow us to formulate and analyze community rules. We prove a taxonomy theorem that provides a structural characterization of the family of community rules that satisfies all eight axioms. The structure is actually quite beautiful: these community rules form a bounded lattice under the natural intersection and union operations. Our structural theorem is complemented with a complexity result: while identifying a community by the most selective rule of the lattice is in P, deciding if a subset is a community by the most comprehensive rule of the lattice is coNP-complete. Our studies also shed light on the limitations of defining community rules solely based on preference aggregation: any aggregation function satisfying Arrow's IIA axiom, or based on commonly used aggregation schemes like the Borda count or generalizations thereof, lead to communities which violate at least one of our community axioms. Finally, we give a polynomial-time rule consistent with seven axioms and weakly satisfying the eighth axiom.