mtybilly/Instruct2DS huggingface dataset:
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
Authors: Peng, Xingang and Guan, Jiaqi and Liu, Qiang and Ma, Jianzhu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no corresponding bond solution for the temporally generated atoms as their locations are generated without considering potential bonds. We define this problem as the atom-bond inconsistency problem and claim it is the main reason for current approaches to generating unrealistic 3D molecules. To overcome this problem, we propose a new diffusion model called MolDiff which can generate atoms and bonds simultaneously while still maintaining their consistency by explicitly modeling the dependence between their relationships. We evaluated the generation ability of our proposed model and the quality of the generated molecules using criteria related to both geometry and chemical properties. The empirical studies showed that our model outperforms previous approaches, achieving a three-fold improvement in success rate and generating molecules with significantly better quality.
Diagnosis, Feedback, Adaptation: A Human-in-the-Loop Framework for Test-Time Policy Adaptation
Authors: Peng, Andi and Netanyahu, Aviv and Ho, Mark K and Shu, Tianmin and Bobu, Andreea and Shah, Julie and Agrawal, Pulkit
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Policies often fail at test-time due to <em>distribution shifts</em>—changes in the state and reward that occur when an end user deploys the policy in environments different from those seen in training. Data augmentation can help models be more robust to such shifts by varying specific concepts in the state, e.g. object color, that are <em>task-irrelevant</em> and should not impact desired actions. However, designers training the agent don’t often know which concepts are irrelevant <em>a priori</em>. We propose a human-in-the-loop framework to leverage feedback from the end user to quickly identify and augment task-irrelevant visual state concepts. Our framework generates <em>counterfactual demonstrations</em> that allow users to quickly isolate shifted state concepts and identify if they should not impact the desired task, and can therefore be augmented using existing actions. We present experiments validating our full pipeline on discrete and continuous control tasks with real human users. Our method better enables users to (1) understand agent failure, (2) improve sample efficiency of demonstrations required for finetuning, and (3) adapt the agent to their desired reward.
Learning Hidden Markov Models When the Locations of Missing Observations are Unknown
Authors: Perets, Binyamin and Kozdoba, Mark and Mannor, Shie
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The Hidden Markov Model (HMM) is one of the most widely used statistical models for sequential data analysis. One of the key reasons for this versatility is the ability of HMM to deal with missing data. However, standard HMM learning algorithms rely crucially on the assumption that the positions of the missing observations <em>within the observation sequence</em> are known. In the natural sciences, where this assumption is often violated, special variants of HMM, commonly known as Silent-state HMMs (SHMMs), are used. Despite their widespread use, these algorithms strongly rely on specific structural assumptions of the underlying chain, such as acyclicity, thus limiting the applicability of these methods. Moreover, even in the acyclic case, it has been shown that these methods can lead to poor reconstruction. In this paper we consider the general problem of learning an HMM from data with unknown missing observation locations. We provide reconstruction algorithms that do not require any assumptions about the structure of the underlying chain, and can also be used with limited prior knowledge, unlike SHMM. We evaluate and compare the algorithms in a variety of scenarios, measuring their reconstruction precision, and robustness under model miss-specification. Notably, we show that under proper specifications one can reconstruct the process dynamics as well as if the missing observations positions were known.
Estimating the Contamination Factor’s Distribution in Unsupervised Anomaly Detection
Authors: Perini, Lorenzo and Bürkner, Paul-Christian and Klami, Arto
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Anomaly detection methods identify examples that do not follow the expected behaviour, typically in an unsupervised fashion, by assigning real-valued anomaly scores to the examples based on various heuristics. These scores need to be transformed into actual predictions by thresholding so that the proportion of examples marked as anomalies equals the expected proportion of anomalies, called contamination factor. Unfortunately, there are no good methods for estimating the contamination factor itself. We address this need from a Bayesian perspective, introducing a method for estimating the posterior distribution of the contamination factor for a given unlabeled dataset. We leverage several anomaly detectors to capture the basic notion of anomalousness and estimate the contamination using a specific mixture formulation. Empirically on 22 datasets, we show that the estimated distribution is well-calibrated and that setting the threshold using the posterior mean improves the detectors’ performance over several alternative methods.
Are Gaussian Data All You Need? The Extents and Limits of Universality in High-Dimensional Generalized Linear Estimation
Authors: Pesce, Luca and Krzakala, Florent and Loureiro, Bruno and Stephan, Ludovic
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In this manuscript we consider the problem of generalized linear estimation on Gaussian mixture data with labels given by a single-index model. Our first result is a sharp asymptotic expression for the test and training errors in the high-dimensional regime. Motivated by the recent stream of results on the Gaussian universality of the test and training errors in generalized linear estimation, we ask ourselves the question: "when is a single Gaussian enough to characterize the error?". Our formula allows us to give sharp answers to this question, both in the positive and negative directions. More precisely, we show that the sufficient conditions for Gaussian universality (or lack thereof) crucially depend on the alignment between the target weights and the means and covariances of the mixture clusters, which we precisely quantify. In the particular case of least-squares interpolation, we prove a strong universality property of the training error and show it follows a simple, closed-form expression. Finally, we apply our results to real datasets, clarifying some recent discussions in the literature about Gaussian universality of the errors in this context.
Certifying Ensembles: A General Certification Theory with S-Lipschitzness
Authors: Petrov, Aleksandar and Eiras, Francisco and Sanyal, Amartya and Torr, Philip and Bibi, Adel
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Improving and guaranteeing the robustness of deep learning models has been a topic of intense research. Ensembling, which combines several classifiers to provide a better model, has been shown to be beneficial for generalisation, uncertainty estimation, calibration, and mitigating the effects of concept drift. However, the impact of ensembling on certified robustness is less well understood. In this work, we generalise Lipschitz continuity by introducing S-Lipschitz classifiers, which we use to analyse the theoretical robustness of ensembles. Our results are precise conditions when ensembles of robust classifiers are more robust than any constituent classifier, as well as conditions when they are less robust.
The Power of Learned Locally Linear Models for Nonlinear Policy Optimization
Authors: Pfrommer, Daniel and Simchowitz, Max and Westenbroek, Tyler and Matni, Nikolai and Tu, Stephen
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: A common pipeline in learning-based control is to iteratively estimate a model of system dynamics, and apply a trajectory optimization algorithm - e.g. $\mathttiLQR$ - on the learned model to minimize a target cost. This paper conducts a rigorous analysis of a simplified variant of this strategy for general nonlinear systems. We analyze an algorithm which iterates between estimating local linear models of nonlinear system dynamics and performing $\mathttiLQR$-like policy updates. We demonstrate that this algorithm attains sample complexity polynomial in relevant problem parameters, and, by synthesizing locally stabilizing gains, overcomes exponential dependence in problem horizon. Experimental results validate the performance of our algorithm, and compare to natural deep-learning baselines.
A Scalable Frank-Wolfe-Based Algorithm for the Max-Cut SDP
Authors: Pham, Chi Bach and Griggs, Wynita and Saunderson, James
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We consider the problem of solving large-scale instances of the Max-Cut semidefinite program (SDP), i.e., optimizing a linear function over $n\times n$ positive semidefinite (PSD) matrices with unit diagonal. When the cost matrix is PSD, we show how to exactly reformulate the problem as maximizing a smooth concave function over PSD matrices with unit trace. By applying the Frank-Wolfe method, we obtain a simple algorithm that is compatible with recent sampling-based techniques to solve SDPs using low memory. We demonstrate the practical performance of our method on $10^6\times 10^6$ instances of the max-cut SDP with costs having up to $5 \times 10^6$ non-zero entries. Theoretically, we show that our method solves problems with diagonally dominant costs to relative error $ε$ in $O(nε^-1)$ calls to a randomized approximate largest eigenvalue subroutine, each of which succeeds with high probability after $O(łog(n)ε^-1/2)$ matrix-vector multiplications with the cost matrix.
Attention-Based Recurrence for Multi-Agent Reinforcement Learning under Stochastic Partial Observability
Authors: Phan, Thomy and Ritz, Fabian and Altmann, Philipp and Zorn, Maximilian and Nüßlein, Jonas and Kölle, Michael and Gabor, Thomas and Linnhoff-Popien, Claudia
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Stochastic partial observability poses a major challenge for decentralized coordination in multi-agent reinforcement learning but is largely neglected in state-of-the-art research due to a strong focus on state-based centralized training for decentralized execution (CTDE) and benchmarks that lack sufficient stochasticity like StarCraft Multi-Agent Challenge (SMAC). In this paper, we propose Attention-based Embeddings of Recurrence In multi-Agent Learning (AERIAL) to approximate value functions under stochastic partial observability. AERIAL replaces the true state with a learned representation of multi-agent recurrence, considering more accurate information about decentralized agent decisions than state-based CTDE. We then introduce MessySMAC, a modified version of SMAC with stochastic observations and higher variance in initial states, to provide a more general and configurable benchmark regarding stochastic partial observability. We evaluate AERIAL in Dec-Tiger as well as in a variety of SMAC and MessySMAC maps, and compare the results with state-based CTDE. Furthermore, we evaluate the robustness of AERIAL and state-based CTDE against various stochasticity configurations in MessySMAC.
HyperTuning: Toward Adapting Large Language Models without Back-propagation
Authors: Phang, Jason and Mao, Yi and He, Pengcheng and Chen, Weizhu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Fine-tuning large language models for different tasks can be costly and inefficient, and even methods that reduce the number of tuned parameters still require full gradient-based optimization. We propose HyperTuning, a novel approach to model adaptation that uses a hypermodel to generate task-specific parameters for a fixed downstream model. We demonstrate a simple setup for hypertuning with HyperT5, a T5-based hypermodel that produces soft prefixes or LoRA parameters for a frozen T5 model from few-shot examples. We train HyperT5 in two stages: first, hyperpretraining with a modified conditional language modeling objective that trains a hypermodel to generate parameters; second, multi-task fine-tuning (MTF) on a large number of diverse language tasks. We evaluate HyperT5 on P3, MetaICL and Super-NaturalInstructions datasets, and show that it can effectively generate parameters for unseen tasks. Moreover, we show that using hypermodel-generated parameters as initializations for further parameter-efficient fine-tuning improves performance. HyperTuning can thus be a flexible and efficient way to leverage large language models for diverse downstream applications.
Linear CNNs Discover the Statistical Structure of the Dataset Using Only the Most Dominant Frequencies
Authors: Pinson, Hannah and Lenaerts, Joeri and Ginis, Vincent
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We here present a stepping stone towards a deeper understanding of convolutional neural networks (CNNs) in the form of a theory of learning in linear CNNs. Through analyzing the gradient descent equations, we discover that the evolution of the network during training is determined by the interplay between the dataset structure and the convolutional network structure. We show that linear CNNs discover the statistical structure of the dataset with non-linear, ordered, stage-like transitions, and that the speed of discovery changes depending on the relationship between the dataset and the convolutional network structure. Moreover, we find that this interplay lies at the heart of what we call the "dominant frequency bias", where linear CNNs arrive at these discoveries using only the dominant frequencies of the different structural parts present in the dataset. We furthermore provide experiments that show how our theory relates to deep, non-linear CNNs used in practice. Our findings shed new light on the inner working of CNNs, and can help explain their shortcut learning and their tendency to rely on texture instead of shape.
Conformal Prediction for Federated Uncertainty Quantification Under Label Shift
Authors: Plassier, Vincent and Makni, Mehdi and Rubashevskii, Aleksandr and Moulines, Eric and Panov, Maxim
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Federated Learning (FL) is a machine learning framework where many clients collaboratively train models while keeping the training data decentralized. Despite recent advances in FL, the uncertainty quantification topic (UQ) remains partially addressed. Among UQ methods, conformal prediction (CP) approaches provides distribution-free guarantees under minimal assumptions. We develop a new federated conformal prediction method based on quantile regression and take into account privacy constraints. This method takes advantage of importance weighting to effectively address the label shift between agents and provides theoretical guarantees for both valid coverage of the prediction sets and differential privacy. Extensive experimental studies demonstrate that this method outperforms current competitors.
Universal Physics-Informed Neural Networks: Symbolic Differential Operator Discovery with Sparse Data
Authors: Podina, Lena and Eastman, Brydon and Kohandel, Mohammad
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In this work we perform symbolic discovery of differential operators in a situation where there is sparse experimental data. This small data regime in machine learning can be made tractable by providing our algorithms with prior information about the underlying dynamics. Physics Informed Neural Networks (PINNs) have been very successful in this regime (reconstructing entire ODE solutions using only a single point or entire PDE solutions with very few measurements of the initial condition). The Universal PINN approach (UPINN) adds a neural network that learns a representation of unknown hidden terms in the differential equation. The algorithm yields both a surrogate solution to the differential equation and a black-box representation of the hidden terms. These hidden term neural networks can then be converted into symbolic equations using symbolic regression techniques like AI Feynman. In order to achieve convergence of the neural networks, we provide our algorithms with (noisy) measurements of both the initial condition as well as (synthetic) experimental data obtained at later times. We demonstrate strong performance of UPINNs even when provided with very few measurements of noisy data in both the ODE and PDE regime.
Sequential Kernelized Independence Testing
Authors: Podkopaev, Aleksandr and Blöbaum, Patrick and Kasiviswanathan, Shiva and Ramdas, Aaditya
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Independence testing is a classical statistical problem that has been extensively studied in the batch setting when one fixes the sample size before collecting data. However, practitioners often prefer procedures that adapt to the complexity of a problem at hand instead of setting sample size in advance. Ideally, such procedures should (a) stop earlier on easy tasks (and later on harder tasks), hence making better use of available resources, and (b) continuously monitor the data and efficiently incorporate statistical evidence after collecting new data, while controlling the false alarm rate. Classical batch tests are not tailored for streaming data: valid inference after data peeking requires correcting for multiple testing which results in low power. Following the principle of testing by betting, we design sequential kernelized independence tests that overcome such shortcomings. We exemplify our broad framework using bets inspired by kernelized dependence measures, e.g., the Hilbert-Schmidt independence criterion. Our test is also valid under non-i.i.d. time-varying settings. We demonstrate the power of our approaches on both simulated and real data.
Truncating Trajectories in Monte Carlo Reinforcement Learning
Authors: Poiani, Riccardo and Metelli, Alberto Maria and Restelli, Marcello
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In Reinforcement Learning (RL), an agent acts in an unknown environment to maximize the expected cumulative discounted sum of an external reward signal, i.e., the expected return. In practice, in many tasks of interest, such as policy optimization, the agent usually spends its interaction budget by collecting episodes of <em>fixed length</em> within a simulator (i.e., Monte Carlo simulation). However, given the discounted nature of the RL objective, this data collection strategy might not be the best option. Indeed, the rewards taken in early simulation steps weigh exponentially more than future rewards. Taking a cue from this intuition, in this paper, we design an a-priori budget allocation strategy that leads to the collection of trajectories of different lengths, i.e., <em>truncated</em>. The proposed approach provably minimizes the width of the confidence intervals around the empirical estimates of the expected return of a policy. After discussing the theoretical properties of our method, we make use of our trajectory truncation mechanism to extend Policy Optimization via Importance Sampling (POIS, Metelli et al., 2018) algorithm. Finally, we conduct a numerical comparison between our algorithm and POIS: the results are consistent with our theory and show that an appropriate truncation of the trajectories can succeed in improving performance.
Hyena Hierarchy: Towards Larger Convolutional Language Models
Authors: Poli, Michael and Massaroli, Stefano and Nguyen, Eric and Fu, Daniel Y and Dao, Tri and Baccus, Stephen and Bengio, Yoshua and Ermon, Stefano and Re, Christopher
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recent advances in deep learning have relied heavily on the use of large Transformers due to their ability to learn at scale. However, the core building block of Transformers, the attention operator, exhibits quadratic cost in sequence length, limiting the amount of context accessible. Existing subquadratic methods based on low-rank and sparse approximations need to be combined with dense attention layers to match Transformers at scale, indicating a gap in capability. In this work, we propose Hyena, a subquadratic drop-in replacement for attention constructed by interleaving implicitly parametrized long convolutions and data-controlled gating. In challenging reasoning tasks on sequences of thousands to hundreds of thousands of tokens, Hyena improves accuracy by more than 50 points over operators relying on state-space models, transfer functions, and other implicit and explicit methods, matching attention-based models. We set a new state-of-the-art for dense-attention-free architectures on language modeling in standard datasets WikiText103 and The Pile, reaching Transformer quality with a 20% reduction in training compute required at sequence length 2k. Hyena operators are 2x faster than highly optimized attention at sequence length 8k, with speedups of 100x at 64k.
Spurious Valleys and Clustering Behavior of Neural Networks
Authors: Pollaci, Samuele
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Neural networks constitute a class of functions that are typically non-surjective, with high-dimensional fibers and complicated image. We prove two main results concerning the geometry of the loss landscape of a neural network. First, we provide an explicit effective bound on the sizes of the hidden layers so that the loss landscape has no spurious valleys, which guarantees the success of gradient descent methods. Second, we present a novel method for analyzing whether a given neural network architecture with monomial activation function can represent a target function of interest. The core of our analysis method is the study of a specific set of error values, and its behavior depending on different training datasets.
Multisample Flow Matching: Straightening Flows with Minibatch Couplings
Authors: Pooladian, Aram-Alexandre and Ben-Hamu, Heli and Domingo-Enrich, Carles and Amos, Brandon and Lipman, Yaron and Chen, Ricky T. Q.
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Simulation-free methods for training continuous-time generative models construct probability paths that go between noise distributions and individual data samples. Recent works, such as Flow Matching, derived paths that are optimal for each data sample. However, these algorithms rely on independent data and noise samples, and do not exploit underlying structure in the data distribution for constructing probability paths. We propose Multisample Flow Matching, a more general framework that uses non-trivial couplings between data and noise samples while satisfying the correct marginal constraints. At small overhead costs, this generalization allows us to (i) reduce gradient variance during training, (ii) obtain straighter flows for the learned vector field, which allows us to generate high-quality samples using fewer function evaluations, and (iii) obtain transport maps with low cost in high dimensions, which has applications beyond generative modeling. Importantly, we do so in a completely simulation-free manner with a simple minimization objective. We show that our proposed methods improve sample consistency on downsampled ImageNet data sets, and lead to better low-cost sample generation.
Minimax estimation of discontinuous optimal transport maps: The semi-discrete case
Authors: Pooladian, Aram-Alexandre and Divol, Vincent and Niles-Weed, Jonathan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We consider the problem of estimating the optimal transport map between two probability distributions, $P$ and $Q$ in $ℝ^d$, on the basis of i.i.d. samples. All existing statistical analyses of this problem require the assumption that the transport map is Lipschitz, a strong requirement that, in particular, excludes any examples where the transport map is discontinuous. As a first step towards developing estimation procedures for discontinuous maps, we consider the important special case where the data distribution $Q$ is a discrete measure supported on a finite number of points in $ℝ^d$. We study a computationally efficient estimator initially proposed by (Pooladian & Niles-Weed, 2021), based on entropic optimal transport, and show in the semi-discrete setting that it converges at the minimax-optimal rate $n^-1/2$, independent of dimension. Other standard map estimation techniques both lack finite-sample guarantees in this setting and provably suffer from the curse of dimensionality. We confirm these results in numerical experiments, and provide experiments for other settings, not covered by our theory, which indicate that the entropic estimator is a promising methodology for other discontinuous transport map estimation problems.
Test-time Adaptation with Slot-Centric Models
Authors: Prabhudesai, Mihir and Goyal, Anirudh and Paul, Sujoy and Steenkiste, Sjoerd Van and Sajjadi, Mehdi S. M. and Aggarwal, Gaurav and Kipf, Thomas and Pathak, Deepak and Fragkiadaki, Katerina
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Current visual detectors, though impressive within their training distribution, often fail to parse out-of-distribution scenes into their constituent entities. Recent test-time adaptation methods use auxiliary self-supervised losses to adapt the network parameters to each test example independently and have shown promising results towards generalization outside the training distribution for the task of image classification. In our work, we find evidence that these losses are insufficient for the task of scene decomposition, without also considering architectural inductive biases. Recent slot-centric generative models attempt to decompose scenes into entities in a self-supervised manner by reconstructing pixels. Drawing upon these two lines of work, we propose Slot-TTA, a semi-supervised slot-centric scene decomposition model that at test time is adapted per scene through gradient descent on reconstruction or cross-view synthesis objectives. We evaluate Slot-TTA across multiple input modalities, images or 3D point clouds, and show substantial out-of-distribution performance improvements against state-of-the-art supervised feed-forward detectors, and alternative test-time adaptation methods. Project Webpage: http://slot-tta.github.io/
JAWS-X: Addressing Efficiency Bottlenecks of Conformal Prediction Under Standard and Feedback Covariate Shift
Authors: Prinster, Drew and Saria, Suchi and Liu, Anqi
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We study the efficient estimation of predictive confidence intervals for black-box predictors when the common data exchangeability (e.g., i.i.d.) assumption is violated due to potentially feedback-induced shifts in the input data distribution. That is, we focus on standard and feedback covariate shift (FCS), where the latter allows for feedback dependencies between train and test data that occur in many decision-making scenarios like experimental design. Whereas prior conformal prediction methods for this problem are in general either extremely computationally demanding or make inefficient use of labeled data, we propose a collection of methods based on the jackknife+ that achieve a practical balance of computational and statistical efficiency. Theoretically, our proposed JAW-FCS method extends the rigorous, finite-sample coverage guarantee of the jackknife+ to FCS. We moreover propose two tunable relaxations to JAW-FCS’s computation that maintain finite-sample guarantees: one using only $K$ leave-one-out models (JAW-$K$LOO) and a second building on $K$-fold cross validation+ (WCV+). Practically, we demonstrate that JAW-FCS and its computational relaxations outperform state-of-the-art baselines on a variety of real-world datasets under standard and feedback covariate shift, including for biomolecular design and active learning tasks.
Equivariant Polynomials for Graph Neural Networks
Authors: Puny, Omri and Lim, Derek and Kiani, Bobak and Maron, Haggai and Lipman, Yaron
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this hierarchy has propelled significant advances in GNN analysis and architecture developments, it suffers from several significant limitations. These include a complex definition that lacks direct guidance for model improvement and a WL hierarchy that is too coarse to study current GNNs. This paper introduces an alternative expressive power hierarchy based on the ability of GNNs to calculate equivariant polynomials of a certain degree. As a first step, we provide a full characterization of all equivariant graph polynomials by introducing a concrete basis, significantly generalizing previous results. Each basis element corresponds to a specific multi-graph, and its computation over some graph data input corresponds to a tensor contraction problem. Second, we propose algorithmic tools for evaluating the expressiveness of GNNs using tensor contraction sequences, and calculate the expressive power of popular GNNs. Finally, we enhance the expressivity of common GNN architectures by adding polynomial features or additional operations / aggregations inspired by our theory. These enhanced GNNs demonstrate state-of-the-art results in experiments across multiple graph learning benchmarks.
Contrast with Reconstruct: Contrastive 3D Representation Learning Guided by Generative Pretraining
Authors: Qi, Zekun and Dong, Runpei and Fan, Guofan and Ge, Zheng and Zhang, Xiangyu and Ma, Kaisheng and Yi, Li
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Mainstream 3D representation learning approaches are built upon contrastive or generative modeling pretext tasks, where great improvements in performance on various downstream tasks have been achieved. However, we find these two paradigms have different characteristics: (i) contrastive models are data-hungry that suffer from a representation over-fitting issue; (ii) generative models have a data filling issue that shows inferior data scaling capacity compared to contrastive models. This motivates us to learn 3D representations by sharing the merits of both paradigms, which is non-trivial due to the pattern difference between the two paradigms. In this paper, we propose contrast with reconstruct (ReCon) that unifies these two paradigms. ReCon is trained to learn from both generative modeling teachers and cross-modal contrastive teachers through ensemble distillation, where the generative student is used to guide the contrastive student. An encoder-decoder style ReCon-block is proposed that transfers knowledge through cross attention with stop-gradient, which avoids pretraining over-fitting and pattern difference issues. ReCon achieves a new state-of-the-art in 3D representation learning, e.g., 91.26% accuracy on ScanObjectNN. Codes have been released at https://github.com/qizekun/ReCon.
An Effective Meaningful Way to Evaluate Survival Models
Authors: Qi, Shi-Ang and Kumar, Neeraj and Farrokh, Mahtab and Sun, Weijie and Kuan, Li-Hao and Ranganath, Rajesh and Henao, Ricardo and Greiner, Russell
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: One straightforward metric to evaluate a survival prediction model is based on the Mean Absolute Error (MAE) – the average of the absolute difference between the time predicted by the model and the true event time, over all subjects. Unfortunately, this is challenging because, in practice, the test set includes (right) censored individuals, meaning we do not know when a censored individual actually experienced the event. In this paper, we explore various metrics to estimate MAE for survival datasets that include (many) censored individuals. Moreover, we introduce a novel and effective approach for generating realistic semi-synthetic survival datasets to facilitate the evaluation of metrics. Our findings, based on the analysis of the semi-synthetic datasets, reveal that our proposed metric (MAE using pseudo-observations) is able to rank models accurately based on their performance, and often closely matches the true MAE – in particular, is better than several alternative methods.
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Authors: Qiang, Bo and Song, Yuxuan and Xu, Minkai and Gong, Jingjing and Gao, Bowen and Zhou, Hao and Ma, Wei-Ying and Lan, Yanyan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Generating desirable molecular structures in 3D is a fundamental problem for drug discovery. Despite the considerable progress we have achieved, existing methods usually generate molecules in atom resolution and ignore intrinsic local structures such as rings, which leads to poor quality in generated structures, especially when generating large molecules. Fragment-based molecule generation is a promising strategy, however, it is nontrivial to be adapted for 3D non-autoregressive generations because of the combinational optimization problems. In this paper, we utilize a coarse-to-fine strategy to tackle this problem, in which a Hierarchical Diffusion-based model (i.e. HierDiff) is proposed to preserve the validity of local segments without relying on autoregressive modeling. Specifically, HierDiff first generates coarse-grained molecule geometries via an equivariant diffusion process, where each coarse-grained node reflects a fragment in a molecule. Then the coarse-grained nodes are decoded into fine-grained fragments by a message-passing process and a newly designed iterative refined sampling module. Lastly, the fine-grained fragments are then assembled to derive a complete atomic molecular structure. Extensive experiments demonstrate that HierDiff consistently improves the quality of molecule generation over existing methods.
Collaborative Causal Inference with Fair Incentives
Authors: Qiao, Rui and Xu, Xinyi and Low, Bryan Kian Hsiang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Collaborative causal inference (CCI) aims to improve the estimation of the causal effect of treatment variables by utilizing data aggregated from multiple self-interested parties. Since their source data are valuable proprietary assets that can be costly or tedious to obtain, every party has to be incentivized to be willing to contribute to the collaboration, such as with a guaranteed fair and sufficiently valuable reward (than performing causal inference on its own). This paper presents a reward scheme designed using the unique statistical properties that are required by causal inference to guarantee certain desirable incentive criteria (e.g., fairness, benefit) for the parties based on their contributions. To achieve this, we propose a data valuation function to value parties’ data for CCI based on the distributional closeness of its resulting treatment effect estimate to that utilizing the aggregated data from all parties. Then, we show how to value the parties’ rewards fairly based on a modified variant of the Shapley value arising from our proposed data valuation for CCI. Finally, the Shapley fair rewards to the parties are realized in the form of improved, stochastically perturbed treatment effect estimates. We empirically demonstrate the effectiveness of our reward scheme using simulated and real-world datasets.
FREDIS: A Fusion Framework of Refinement and Disambiguation for Unreliable Partial Label Learning
Authors: Qiao, Congyu and Xu, Ning and Lv, Jiaqi and Ren, Yi and Geng, Xin
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: To reduce the difficulty of annotation, partial label learning (PLL) has been widely studied, where each example is ambiguously annotated with a set of candidate labels instead of the exact correct label. PLL assumes that the candidate label set contains the correct label, which induces disambiguation, i.e., identification of the correct label in the candidate label set, adopted in most PLL methods. However, this assumption is impractical as no one could guarantee the existence of the correct label in the candidate label set under real-world scenarios. Therefore, Unreliable Partial Label Learning (UPLL) is investigated where the correct label of each example may not exist in the candidate label set. In this paper, we propose a fusion framework of refinement and disambiguation named FREDIS to handle the UPLL problem. Specifically, with theoretical guarantees, not only does disambiguation move incorrect labels from candidate labels to non-candidate labels but also refinement, an opposite procedure, moves correct labels from non-candidate labels to candidate labels. Besides, we prove that the classifier trained by our framework could eventually approximate the Bayes optimal classifier. Extensive experiments on widely used benchmark datasets validate the effectiveness of our proposed framework.
Nugget: Neural Agglomerative Embeddings of Text
Authors: Qin, Guanghui and Van Durme, Benjamin
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Embedding text sequences is a widespread requirement in modern language understanding. Existing approaches focus largely on constant-size representations. This is problematic, as the amount of information contained in text often varies with the length of the input. We propose a solution called Nugget, which encodes language into a representation based on a dynamically selected subset of input tokens. These nuggets are learned through tasks like autoencoding and machine translation, and intuitively segment language into meaningful units. We demonstrate Nugget outperforms related approaches in tasks involving semantic comparison. Finally, we illustrate these compact units allow for expanding the contextual window of a language model (LM), suggesting new future LMs that can condition on significantly larger amounts of content.
BiBench: Benchmarking and Analyzing Network Binarization
Authors: Qin, Haotong and Zhang, Mingyuan and Ding, Yifu and Li, Aoyu and Cai, Zhongang and Liu, Ziwei and Yu, Fisher and Liu, Xianglong
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Network binarization emerges as one of the most promising compression approaches offering extraordinary computation and memory savings by minimizing the bit-width. However, recent research has shown that applying existing binarization algorithms to diverse tasks, architectures, and hardware in realistic scenarios is still not straightforward. Common challenges of binarization, such as accuracy degradation and efficiency limitation, suggest that its attributes are not fully understood. To close this gap, we present BiBench, a rigorously designed benchmark with in-depth analysis for network binarization. We first carefully scrutinize the requirements of binarization in the actual production and define evaluation tracks and metrics for a comprehensive and fair investigation. Then, we evaluate and analyze a series of milestone binarization algorithms that function at the operator level and with extensive influence. Our benchmark reveals that 1) the binarized operator has a crucial impact on the performance and deployability of binarized networks; 2) the accuracy of binarization varies significantly across different learning tasks and neural architectures; 3) binarization has demonstrated promising efficiency potential on edge devices despite the limited hardware support. The results and analysis also lead to a promising paradigm for accurate and efficient binarization. We believe that BiBench will contribute to the broader adoption of binarization and serve as a foundation for future research. The code for our BiBench is released https://github.com/htqin/BiBench .
Not All Semantics are Created Equal: Contrastive Self-supervised Learning with Automatic Temperature Individualization
Authors: Qiu, Zi-Hao and Hu, Quanqi and Yuan, Zhuoning and Zhou, Denny and Zhang, Lijun and Yang, Tianbao
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In this paper, we aim to optimize a contrastive loss with individualized temperatures in a principled manner. The common practice of using a global temperature parameter $τ$ ignores the fact that “not all semantics are created equal", meaning that different anchor data may have different numbers of samples with similar semantics, especially when data exhibits long-tails. First, we propose a new robust contrastive loss inspired by distributionally robust optimization (DRO), providing us an intuition about the effect of $τ$ and a mechanism for automatic temperature individualization. Then, we propose an efficient stochastic algorithm for optimizing the robust contrastive loss with a provable convergence guarantee without using large mini-batch sizes. Theoretical and experimental results show that our algorithm automatically learns a suitable $τ$ for each sample. Specifically, samples with frequent semantics use large temperatures to keep local semantic structures, while samples with rare semantics use small temperatures to induce more separable features. Our method not only outperforms prior strong baselines (e.g., SimCLR, CLIP) on unimodal and bimodal tasks with larger improvements on imbalanced data but also is less sensitive to hyper-parameters. To our best knowledge, this is the first methodical approach to optimizing a contrastive loss with individualized temperatures. Our proposed algorithms are implemented in the LibAUC library at https://libauc.org.
Shortest Edit Path Crossover: A Theory-driven Solution to the Permutation Problem in Evolutionary Neural Architecture Search
Authors: Qiu, Xin and Miikkulainen, Risto
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Population-based search has recently emerged as a possible alternative to Reinforcement Learning (RL) for black-box neural architecture search (NAS). It performs well in practice even though it is not theoretically well understood. In particular, whereas traditional population-based search methods such as evolutionary algorithms (EAs) draw much power from crossover operations, it is difficult to take advantage of them in NAS. The main obstacle is believed to be the permutation problem: The mapping between genotype and phenotype in traditional graph representations is many-to-one, leading to a disruptive effect of standard crossover. This paper presents the first theoretical analysis of the behaviors of mutation, crossover and RL in black-box NAS, and proposes a new crossover operator based on the shortest edit path (SEP) in graph space. The SEP crossover is shown theoretically to overcome the permutation problem, and as a result, have a better expected improvement compared to mutation, standard crossover and RL. Further, it empirically outperform these other methods on state-of-the-art NAS benchmarks. The SEP crossover therefore allows taking full advantage of population-based search in NAS, and the underlying theory can serve as a foundation for deeper understanding of black-box NAS methods in general.
Simple and Fast Group Robustness by Automatic Feature Reweighting
Authors: Qiu, Shikai and Potapczynski, Andres and Izmailov, Pavel and Wilson, Andrew Gordon
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: A major challenge to out-of-distribution generalization is reliance on spurious features — patterns that are predictive of the class label in the training data distribution, but not causally related to the target. Standard methods for reducing the reliance on spurious features typically assume that we know what the spurious feature is, which is rarely true in the real world. Methods that attempt to alleviate this limitation are complex, hard to tune, and lead to a significant computational overhead compared to standard training. In this paper, we propose Automatic Feature Reweighting (AFR), an extremely simple and fast method for updating the model to reduce the reliance on spurious features. AFR retrains the last layer of a standard ERM-trained base model with a weighted loss that emphasizes the examples where the ERM model predicts poorly, automatically upweighting the minority group without group labels. With this simple procedure, we improve upon the best reported results among competing methods trained without spurious attributes on several vision and natural language classification benchmarks, using only a fraction of their compute.
DRCFS: Doubly Robust Causal Feature Selection
Authors: Quinzan, Francesco and Soleymani, Ashkan and Jaillet, Patrick and Rojas, Cristian R. and Bauer, Stefan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Knowing the features of a complex system that are highly relevant to a particular target variable is of fundamental interest in many areas of science. Existing approaches are often limited to linear settings, sometimes lack guarantees, and in most cases, do not scale to the problem at hand, in particular to images. We propose DRCFS, a doubly robust feature selection method for identifying the causal features even in nonlinear and high dimensional settings. We provide theoretical guarantees, illustrate necessary conditions for our assumptions, and perform extensive experiments across a wide range of simulated and semi-synthetic datasets. DRCFS significantly outperforms existing state-of-the-art methods, selecting robust features even in challenging highly non-linear and high-dimensional problems.