GenAI4ELab/papercli-papers huggingface dataset:
Online Mechanism Design for Information Acquisition
Authors: Federico Cacciamani; Matteo Castiglioni; Nicola Gatti
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We study the problem of designing mechanisms for information acquisition scenarios. This setting models strategic interactions between a uniformed receiver and a set of informed senders. In our model the senders receive information about the underlying state of nature and communicate their observation (either truthfully or not) to the receiver, which, based on this information, selects an action. Our goal is to design mechanisms maximizing the receiver's utility while incentivizing the senders to report truthfully their information. First, we provide an algorithm that efficiently computes an optimal incentive compatible (IC) mechanism. Then, we focus on the online problem in which the receiver sequentially interacts in an unknown game, with the objective of minimizing the cumulative regret w.r.t. the optimal IC mechanism, and the cumulative violation of the incentive compatibility constraints. We investigate two different online scenarios, i.e., the full and bandit feedback settings. For the full feedback problem, we propose an algorithm that guarantees $\tilde{O}(\sqrt{T})$ regret and violation, while for the bandit feedback setting we present an algorithm that attains $\tilde{O}(T^{\alpha})$ regret and $\tilde{O}(T^{1-\alpha/2})$ violation for any $\alpha \in [1/2, 1]$. Finally, we complement our results providing a tight lower bound.
Structure-informed Language Models Are Protein Designers
Authors: Zaixiang Zheng; Yifan Deng; Dongyu Xue; Yi Zhou; Fei YE; Quanquan Gu
Venue: ICML 2023 (ICML 2023 OralPoster)

Abstract: This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential evolutionary knowledge from the universe of natural protein sequences, to acquire an immediate capability to design preferable protein sequences for given folds. We conduct a structural surgery on pLMs, where a lightweight structural adapter is implanted into pLMs and endows it with structural awareness. During inference, iterative refinement is performed to effectively optimize the generated protein sequences. Experiments show that LM-Design improves the state-of-the-art results by a large margin, leading to 4% to 12% accuracy gains in sequence recovery (e.g., 55.65%/56.63% on CATH 4.2/4.3 single-chain benchmarks, and >60% when designing protein complexes). We provide extensive and in-depth analyses, which verify that LM-Design can (1) indeed leverage both structural and sequential knowledge to accurately handle structurally non-deterministic regions, (2) benefit from scaling data and model size, and (3) generalize to other proteins (e.g., antibodies and de novo proteins).
Directed Chain Generative Adversarial Networks
Authors: Ming Min; Ruimeng Hu; Tomoyuki Ichiba
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Real-world data can be multimodal distributed, e.g., data describing the opinion divergence in a community, the interspike interval distribution of neurons, and the oscillators natural frequencies. Generating multimodal distributed real-world data has become a challenge to existing generative adversarial networks (GANs). For example, it is often observed that Neural SDEs have only demonstrated successfully performance mainly in generating unimodal time series datasets. In this paper, we propose a novel time series generator, named directed chain GANs (DC-GANs), which inserts a time series dataset (called a neighborhood process of the directed chain or input) into the drift and diffusion coefficients of the directed chain SDEs with distributional constraints. DC-GANs can generate new time series of the same distribution as the neighborhood process, and the neighborhood process will provide the key step in learning and generating multimodal distributed time series. The proposed DC-GANs are examined on four datasets, including two stochastic models from social sciences and computational neuroscience, and two real-world datasets on stock prices and energy consumption. To our best knowledge, DC-GANs are the first work that can generate multimodal time series data and consistently outperforms state-of-the-art benchmarks with respect to measures of distribution, data similarity, and predictive ability.
Propensity Matters: Measuring and Enhancing Balancing for Recommendation
Authors: Haoxuan Li; Yanghao Xiao; Chunyuan Zheng; Peng Wu; Peng Cui
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Propensity-based weighting methods have been widely studied and demonstrated competitive performance in debiased recommendations. Nevertheless, there are still many questions to be addressed. How to estimate the propensity more conducive to debiasing performance? Which metric is more reasonable to measure the quality of the learned propensities? Is it better to make the cross-entropy loss as small as possible when learning propensities? In this paper, we first discuss the potential problems of the previously widely adopted metrics for learned propensities, and propose balanced-mean-squared-error (BMSE) metric for debiased recommendations. Based on BMSE, we propose IPS-V2 and DR-V2 as the estimators of unbiased loss, and theoretically show that IPS-V2 and DR-V2 have greater propensity balancing and smaller variance without sacrificing additional bias. We further propose a co-training method for learning balanced representation and unbiased prediction. Extensive experiments are conducted on three real-world datasets including a large industrial dataset, and the results show that our approach boosts the balancing property and results in enhanced debiasing performance.
Layered State Discovery for Incremental Autonomous Exploration
Authors: Liyu Chen; Andrea Tirinzoni; Alessandro Lazaric; Matteo Pirotta
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We study the autonomous exploration (AX) problem proposed by Lim & Auer (2012). In this setting, the objective is to discover a set of $\epsilon$-optimal policies reaching a set $\mathcal{S}\_L^{\rightarrow}$ of incrementally $L$-controllable states. We introduce a novel layered decomposition of the set of incrementally $L$-controllable states that is based on the iterative application of a state-expansion operator. We leverage these results to design Layered Autonomous Exploration (LAE), a novel algorithm for AX that attains a sample complexity of $\tilde{\mathcal{O}}(LS^{\rightarrow}\_{L(1+\epsilon)}\Gamma\_{L(1+\epsilon)} A \ln^{12}(S^{\rightarrow}\_{L(1+\epsilon)})/\epsilon^2)$, where $S^{\rightarrow}\_{L(1+\epsilon)}$ is the number of states that are incrementally $L(1+\epsilon)$-controllable, $A$ is the number of actions, and $\Gamma\_{L(1+\epsilon)}$ is the branching factor of the transitions over such states. LAE improves over the algorithm of Tarbouriech et al. (2020a) by a factor of $L^2$ and it is the first algorithm for AX that works in a countably-infinite state space. Moreover, we show that, under a certain identifiability assumption, LAE achieves minimax-optimal sample complexity of $\tilde{\mathcal{O}}(LS^{\rightarrow}\_{L}A\ln^{12}(S^{\rightarrow}\_{L})/\epsilon^2)$, outperforming existing algorithms and matching for the first time the lower bound proved by Cai et al. (2022) up to logarithmic factors.
MonoFlow: Rethinking Divergence GANs via the Perspective of Wasserstein Gradient Flows
Authors: Mingxuan Yi; Zhanxing Zhu; Song Liu
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: The conventional understanding of adversarial training in generative adversarial networks (GANs) is that the discriminator is trained to estimate a divergence, and the generator learns to minimize this divergence. We argue that despite the fact that many variants of GANs were developed following this paradigm, the current theoretical understanding of GANs and their practical algorithms are inconsistent. In this paper, we leverage Wasserstein gradient flows which characterize the evolution of particles in the sample space, to gain theoretical insights and algorithmic inspiration of GANs. We introduce a unified generative modeling framework – MonoFlow: the particle evolution is rescaled via a monotonically increasing mapping of the log density ratio. Under our framework, adversarial training can be viewed as a procedure first obtaining MonoFlow's vector field via training the discriminator and the generator learns to draw the particle flow defined by the corresponding vector field. We also reveal the fundamental difference between variational divergence minimization and adversarial training. This analysis helps us to identify what types of generator loss functions can lead to the successful training of GANs and suggest that GANs may have more loss designs beyond the literature (e.g., non-saturated loss), as long as they realize MonoFlow. Consistent empirical studies are included to validate the effectiveness of our framework.
CataBEEM: Integrating Latent Interaction Categories in Node-wise Community Detection Models for Network Data
Authors: Yuhua Zhang; Walter H. Dempsey
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Community detection is a fundamental task in network analysis. Learning underlying network structures has brought deep insights into the understanding of complex systems. While many methods have focused on clustering nodes into blocks, few accounts for the fact that interactions may exhibit edge-level clustering, which we call categories. Real network data often arise via a series of interactions. Interactions in complex systems can often be clustered into different categories and node-level community structures that depend on the category. In this paper, we introduce a category-and-block edge exchangeable model (CataBEEM) to study interaction networks with joint latent interaction-level category and node-level community structures. In particular, the proposed method models the network from the interaction process perspective and allows the incorporation of prior knowledge from auxiliary interaction-wise information. We derive an efficient variational inference algorithm that can be applied to networks consisting of millions of interactions and provide the theoretical bound of the misspecification rate. We demonstrate the effectiveness of our method in various simulation settings and apply the method to TalkLife data, a large-scale online peer-to-peer support network. We show CataBEEM detects more temporally consistent community structures and has better predictions than other methods.
Chemically Transferable Generative Backmapping of Coarse-Grained Proteins
Authors: Soojung Yang; Rafael Gomez-Bombarelli
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While machine learning (ML) has produced accurate and efficient CG simulations of proteins, fast and reliable backmapping remains a challenge. Rule-based methods produce poor all-atom geometries, needing computationally costly refinement through additional simulations. Recently proposed ML approaches outperform traditional baselines but are not transferable between proteins and sometimes generate unphysical atom placements with steric clashes and implausible torsion angles. This work addresses both issues to build a fast, transferable, and reliable generative backmapping tool for CG protein representations. We achieve generalization and reliability through a combined set of innovations: representation based on internal coordinates; an equivariant encoder/prior; a custom loss function that helps ensure local structure, global structure, and physical constraints; and expert curation of high-quality out-of-equilibrium protein data for training. Our results pave the way for out-of-the-box backmapping of coarse-grained simulations for arbitrary proteins.
Towards Coherent Image Inpainting Using Denoising Diffusion Implicit Models
Authors: Guanhua Zhang; Jiabao Ji; Yang Zhang; Mo Yu; Tommi S. Jaakkola; Shiyu Chang
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Image inpainting refers to the task of generating a complete, natural image based on a partially revealed reference image. Recently, many research interests have been focused on addressing this problem using fixed diffusion models. These approaches typically directly replace the revealed region of the intermediate or final generated images with that of the reference image or its variants. However, since the unrevealed regions are not directly modified to match the context, it results in incoherence between revealed and unrevealed regions. To address the incoherence problem, a small number of methods introduce a rigorous Bayesian framework, but they tend to introduce mismatches between the generated and the reference images due to the approximation errors in computing the posterior distributions. In this paper, we propose CoPaint, which can coherently inpaint the whole image without introducing mismatches. CoPaint also uses the Bayesian framework to jointly modify both revealed and unrevealed regions but approximates the posterior distribution in a way that allows the errors to gradually drop to zero throughout the denoising steps, thus strongly penalizing any mismatches with the reference image. Our experiments verify that CoPaint can outperform the existing diffusion-based methods under both objective and subjective metrics.
MAGANet: Achieving Combinatorial Generalization by Modeling a Group Action
Authors: Geonho Hwang; Jaewoong Choi; Hyunsoo Cho; Myungjoo Kang
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Combinatorial generalization refers to the ability to collect and assemble various attributes from diverse data to generate novel unexperienced data. This ability is considered a necessary passing point for achieving human-level intelligence. To achieve this ability, previous unsupervised approaches mainly focused on learning the disentangled representation, such as the variational autoencoder. However, recent studies discovered that the disentangled representation is insufficient for combinatorial generalization and is not even correlated. In this regard, we propose a novel framework for data generation that can robustly generalize under these distribution shift situations. Instead of representing each data, our model discovers the fundamental transformation between a pair of data by simulating a group action. To test the combinatorial generalizability, we evaluated our model in two settings: Recombination-to-Element and Recombination-to-Range. The experiments demonstrated that our method has quantitatively and qualitatively superior generalizability and generates better images than traditional models.
Go Beyond Imagination: Maximizing Episodic Reachability with World Models
Authors: Yao Fu; Run Peng; Honglak Lee
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Efficient exploration is a challenging topic in reinforcement learning, especially for sparse reward tasks. To deal with the reward sparsity, people commonly apply intrinsic rewards to motivate agents to explore the state space efficiently. In this paper, we introduce a new intrinsic reward design called GoBI - Go Beyond Imagination, which combines the traditional lifelong novelty motivation with an episodic intrinsic reward that is designed to maximize the stepwise reachability expansion. More specifically, we apply learned world models to generate predicted future states with random actions. States with more unique predictions that are not in episodic memory are assigned high intrinsic rewards. Our method greatly outperforms previous state-of-the-art methods on 12 of the most challenging Minigrid navigation tasks and improves the sample efficiency on locomotion tasks from DeepMind Control Suite.
QuantumDARTS: Differentiable Quantum Architecture Search for Variational Quantum Algorithms
Authors: Wenjie Wu; Ge Yan; Xudong Lu; Kaisen Pan; Junchi Yan
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: With the arrival of the Noisy Intermediate-Scale Quantum (NISQ) era and the fast development of machine learning, variational quantum algorithms (VQA) including Variational Quantum Eigensolver (VQE) and quantum neural network (QNN) have received increasing attention with wide potential applications in foreseeable near future. We study the problem of quantum architecture search (QAS) for VQA to automatically design parameterized quantum circuits (PQC). We devise a differentiable searching algorithm based on Gumbel-Softmax in contrast to peer methods that often require numerous circuit sampling and evaluation. Two versions of our algorithm are provided, namely macro search and micro search, where macro search directly searches for the whole circuit like other literature while the innovative micro search is able to infer the sub-circuit structure from a small-scale and then transfer that to a large-scale problem. We conduct intensive experiments on unweighted Max-Cut, ground state energy estimation, and image classification. The superior performance shows the efficiency and capability of macro search, which requires little prior knowledge. Moreover, the experiments on micro search show the potential of our algorithm for large-scale QAS problems.
Curiosity in Hindsight: Intrinsic Exploration in Stochastic Environments
Authors: Daniel Jarrett; Corentin Tallec; Florent Altché; Thomas Mesnard; Remi Munos; Michal Valko
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Consider the problem of exploration in sparse-reward or reward-free environments, such as in Montezuma's Revenge. In the *curiosity-driven* paradigm, the agent is rewarded for how much each realized outcome differs from their predicted outcome. But using predictive error as intrinsic motivation is fragile in *stochastic environments*, as the agent may become trapped by high-entropy areas of the state-action space, such as a "noisy TV". In this work, we study a natural solution derived from structural causal models of the world: Our key idea is to learn representations of the future that capture precisely the *unpredictable* aspects of each outcome---which we use as additional input for predictions, such that intrinsic rewards only reflect the *predictable* aspects of world dynamics. First, we propose incorporating such hindsight representations into models to disentangle "noise" from "novelty", yielding *Curiosity in Hindsight*: a simple and scalable generalization of curiosity that is robust to stochasticity. Second, we instantiate this framework for the recently introduced BYOL-Explore algorithm as our prime example, resulting in the noise-robust BYOL-Hindsight. Third, we illustrate its behavior under a variety of different stochasticities in a grid world, and find improvements over BYOL-Explore in hard-exploration Atari games with sticky actions. Notably, we show state-of-the-art results in exploring Montezuma's Revenge with sticky actions, while preserving performance in the non-sticky setting.
Sequential Multi-Dimensional Self-Supervised Learning for Clinical Time Series
Authors: Aniruddh Raghu; Payal Chandak; Ridwan Alam; John Guttag; Collin Stultz
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Self-supervised learning (SSL) for clinical time series data has received significant attention in recent literature, since these data are highly rich and provide important information about a patient's physiological state. However, most existing SSL methods for clinical time series are limited in that they are designed for unimodal time series, such as a sequence of structured features (e.g., lab values and vitals signs) or an individual high-dimensional physiological signal (e.g., an electrocardiogram). These existing methods cannot be readily extended to model time series that exhibit multimodality, with structured features and high-dimensional data being recorded at each timestep in the sequence. In this work, we address this gap and propose a new SSL method --- Sequential Multi-Dimensional SSL --- where a SSL loss is applied both at the level of the entire sequence and at the level of the individual high-dimensional data points in the sequence in order to better capture information at both scales. Our strategy is agnostic to the specific form of loss function used at each level -- it can be contrastive, as in SimCLR, or non-contrastive, as in VICReg. We evaluate our method on two real-world clinical datasets, where the time series contains sequences of (1) high-frequency electrocardiograms and (2) structured data from lab values and vitals signs. Our experimental results indicate that pre-training with our method and then fine-tuning on downstream tasks improves performance over baselines on both datasets, and in several settings, can lead to improvements across different self-supervised loss functions.
Diverse and Faithful Knowledge-Grounded Dialogue Generation via Sequential Posterior Inference
Authors: Yan Xu; Deqian Kong; Dehong Xu; Ziwei Ji; Bo Pang; Pascale Fung; Ying Nian Wu
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: The capability to generate responses with diversity and faithfulness using factual knowledge is paramount for creating a human-like, trustworthy dialogue system. Common strategies either adopt a two-step paradigm, which optimizes knowledge selection and response generation separately, and may overlook the inherent correlation between these two tasks, or leverage conditional variational method to jointly optimize knowledge selection and response generation by employing an inference network. In this paper, we present an end-to-end learning framework, termed Sequential Posterior Inference (SPI), capable of selecting knowledge and generating dialogues by approximately sampling from the posterior distribution. Unlike other methods, SPI does not require the inference network or assume a simple geometry of the posterior distribution. This straightforward and intuitive inference procedure of SPI directly queries the response generation model, allowing for accurate knowledge selection and generation of faithful responses. In addition to modeling contributions, our experimental results on two common dialogue datasets (Wizard of Wikipedia and Holl-E) demonstrate that SPI outperforms previous strong baselines according to both automatic and human evaluation metrics.
X-Paste: Revisiting Scalable Copy-Paste for Instance Segmentation using CLIP and StableDiffusion
Authors: Hanqing Zhao; Dianmo Sheng; Jianmin Bao; Dongdong Chen; Dong Chen; Fang Wen; Lu Yuan; Ce Liu; Wenbo Zhou; Qi Chu; Weiming Zhang; Nenghai Yu
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Copy-Paste is a simple and effective data augmentation strategy for instance segmentation. By randomly pasting object instances onto new background images, it creates new training data for free and significantly boosts the segmentation performance, especially for rare object categories. Although diverse, high-quality object instances used in Copy-Paste result in more performance gain, previous works utilize object instances either from human-annotated instance segmentation datasets or rendered from 3D object models, and both approaches are too expensive to scale up to obtain good diversity. In this paper, we revisit Copy-Paste at scale with the power of newly emerged zero-shot recognition models (e.g., CLIP) and text2image models (e.g., StableDiffusion). We demonstrate for the first time that using a text2image model to generate images or zero-shot recognition model to filter noisily crawled images for different object categories is a feasible way to make Copy-Paste truly scalable. To make such success happen, we design a data acquisition and processing framework, dubbed ``X-Paste", upon which a systematic study is conducted. On the LVIS dataset, X-Paste provides impressive improvements over the strong baseline CenterNet2 with Swin-L as the backbone. Specifically, it archives +2.6 box AP and +2.1 mask AP gains on all classes and even more significant gains with +6.8 box AP +6.5 mask AP on long-tail classes.