ICLR 2024 论文列表

Advances like protein diffusion have marked revolutionary progress in $\textit{de novo}$ protein design, a central topic in life science. These methods typically depend on protein structure encoders to model residue backbone frames, where atoms do not exist. Most prior encoders rely on atom-wise features, such as angles and distances between atoms, which are not available in this context. Only a few basic encoders, like IPA, have been proposed for this scenario, exposing the frame modeling as a bottleneck. In this work, we introduce the Vector Field Network (VFN), that enables network layers to perform learnable vector computations between coordinates of frame-anchored virtual atoms, thus achieving a higher capability for modeling frames. The vector computation operates in a manner similar to a linear layer, with each input channel receiving 3D virtual atom coordinates instead of scalar values. The multiple feature vectors output by the vector computation are then used to update the residue representations and virtual atom coordinates via attention aggregation. Remarkably, VFN also excels in modeling both frames and atoms, as the real atoms can be treated as the virtual atoms for modeling, positioning VFN as a potential $\textit{universal encoder}$. In protein diffusion (frame modeling), VFN exhibits a impressive performance advantage over IPA, excelling in terms of both designability ($\textbf{67.04}$\% vs. 53.58\%) and diversity ($\textbf{66.54}$\% vs. 51.98\%). In inverse folding(frame and atom modeling), VFN outperforms the previous SoTA model, PiFold ($\textbf{54.7}$\% vs. 51.66\%), on sequence recovery rate; we also propose a method of equipping VFN with the ESM model, which significantly surpasses the previous ESM-based SoTA ($\textbf{62.67}$\% vs. 55.65\%), LM-Design, by a substantial margin. Code is available at https://github.com/aim-uofa/VFN

Large language models (LLMs) have recently driven striking performance improvements across a range of natural language processing tasks. The factual knowledge acquired during pretraining and instruction tuning can be useful in various downstream tasks, such as question answering, and language generation. Unlike conventional Knowledge Bases (KBs) that explicitly store factual knowledge, LLMs implicitly store facts in their parameters. Content generated by the LLMs can often exhibit inaccuracies or deviations from the truth, due to facts that can be incorrectly induced or become obsolete over time. To this end, we aim to explore the extent and scope of factual knowledge within LLMs by designing the benchmark Pinocchio. Pinocchio contains 20K diverse factual questions that span different sources, timelines, domains, regions, and languages. Furthermore, we investigate whether LLMs can compose multiple facts, update factual knowledge temporally, reason over multiple pieces of facts, identify subtle factual differences, and resist adversarial examples. Extensive experiments on different sizes and types of LLMs show that existing LLMs still lack factual knowledge and suffer from various spurious correlations. We believe this is a critical bottleneck for realizing trustworthy artificial intelligence. The dataset Pinocchio and our codes are publicly available at: https://github.com/THU-BPM/Pinocchio.

Recent large language models (LLMs) have witnessed significant advancement in various tasks, including mathematical reasoning and theorem proving. As these two tasks require strict and formal multi-step inference, they are appealing domains for exploring the reasoning ability of LLMs but still face important challenges. Previous studies such as Chain-of-Thought (CoT) have revealed the effectiveness of intermediate steps guidance. However, such step-wise annotation requires heavy labor, leading to insufficient training steps for current benchmarks. To fill this gap, this work introduces MUSTARD, a data generation framework that masters uniform synthesis of theorem and proof data of high quality and diversity. MUSTARD synthesizes data in three stages: (1) It samples a few mathematical concept seeds as the problem category. (2) Then, it prompts a generative language model with the sampled concepts to obtain both the problems and their step-wise formal solutions. (3) Lastly, the framework utilizes a proof assistant (e.g., Lean Prover) to filter the valid proofs. With the proposed MUSTARD, we present a theorem-and-proof benchmark MUSTARDSAUCE with 5,866 valid data points. Each data point contains an informal statement, an informal proof, and a translated formal proof that passes the prover validation. We perform extensive analysis and demonstrate that MUSTARD generates validated high-quality step-by-step data. We further apply the MUSTARDSAUCE for fine-tuning smaller language models. The fine-tuned Llama 2-7B achieves a 15.41% average relative performance gain in automated theorem proving, and 8.18% in math word problems. Codes and data are available at https://github.com/Eleanor-H/MUSTARD.

Forward- or reverse-mode automatic differentiation (AD) is a popular algorithm for computing the derivative of a function expressed by a program. AD always outputs the correct derivative if a program does not use any non-differentiable functions and control flows; however, it may return an arbitrary value otherwise. In this work, we investigate what AD computes for neural networks that may contain non-differentiable functions such as ReLU and maxpools. We first prove that AD always returns a generalized derivative called a Clarke subderivative for networks with pointwise activation functions, if the minibatch size is one and all non-differentiable neurons have distinct bias parameters. We show that the same conclusion does not hold otherwise, but does hold under some mild sufficient conditions. We also prove similar results for more general networks that can use maxpools and bias parameters shared across different neurons. We empirically check our sufficient conditions over popular network architectures and observe that AD almost always computes a Clarke subderivative in practical learning setups.

The proliferation of face forgery techniques has raised significant concerns within society, thereby motivating the development of face forgery detection methods. These methods aim to distinguish forged faces from genuine ones and have proven effective in practical applications. However, this paper introduces a novel and previously unrecognized threat in face forgery detection scenarios caused by backdoor attack. By embedding backdoors into models and incorporating specific trigger patterns into the input, attackers can deceive detectors into producing erroneous predictions for forged faces. To achieve this goal, this paper proposes \emph{Poisoned Forgery Face} framework, which enables clean-label backdoor attacks on face forgery detectors. Our approach involves constructing a scalable trigger generator and utilizing a novel convolving process to generate translation-sensitive trigger patterns. Moreover, we employ a relative embedding method based on landmark-based regions to enhance the stealthiness of the poisoned samples. Consequently, detectors trained on our poisoned samples are embedded with backdoors. Notably, our approach surpasses SoTA backdoor baselines with a significant improvement in attack success rate (+16.39\% BD-AUC) and reduction in visibility (-12.65\% $L_\infty$). Furthermore, our attack exhibits promising performance against backdoor defenses. We anticipate that this paper will draw greater attention to the potential threats posed by backdoor attacks in face forgery detection scenarios. Our codes will be made available at \url{https://github.com/JWLiang007/PFF}.

Large language models (LLMs) have revolutionized natural language processing tasks. However, their practical deployment is hindered by their immense memory and computation requirements. Although recent post-training quantization (PTQ) methods are effective in reducing memory footprint and improving the computational efficiency of LLM, they hand-craft quantization parameters, leading to low performance, especially in extremely low-bit quantization. To tackle this issue, we introduce an Omnidirectionally calibrated Quantization ($\textbf{OmniQuant}$) technique for LLMs, which achieves good performance in diverse quantization settings while maintaining the computational efficiency of PTQ by efficiently optimizing various quantization parameters. OmniQuant comprises two innovative components including Learnable Weight Clipping (LWC) and Learnable Equivalent Transformation (LET). LWC modulates the extreme values of weights by optimizing the clipping threshold. Meanwhile, LET tackles activation outliers by shifting the challenge of quantization from activations to weights. Operating within a differentiable framework using block-wise error minimization, OmniQuant can optimize the quantization process efficiently for both weight-only and weight-activation quantization. For instance, the LLaMA-2 model family size 7-70B can be processed with OmniQuant on a single A100-40G GPU within 1-16 hours using 128 samples. Extensive experiments validate OmniQuant's superior performance across diverse quantization configurations such as W4A4 (4-bit weight, 4-bit activation), W6A6, W4A16, W3A16, and W2A16. Additionally, OmniQuant demonstrates effectiveness in instruction-tuned models and delivers notable improvements in inference speed and memory reduction on real devices. Codes are available at \url{https://github.com/OpenGVLab/OmniQuant}.

In this paper, we investigate a new practical learning scenario, where the data distributed in different sources/clients are typically generated with various modalities. Existing research on learning from multi-source data mostly assume that each client owns the data of all modalities, which may largely limit its practicability. In light of the expensiveness and sparsity of multimodal data, we propose patchwork learning to jointly learn from fragmented multimodal data in distributed clients. Considering the concerns on data privacy, patchwork learning aims to impute incomplete multimodal data for diverse downstream tasks without accessing the raw data directly. Local clients could miss different modality combinations. Due to the statistical heterogeneity induced by non-i.i.d. data, the imputation is more challenging since the learned dependencies fail to adapt to the imputation of other clients. In this paper, we provide a novel imputation framework to tackle modality combination heterogeneity and statistical heterogeneity simultaneously, called ``collaborative adaptation''. In particular, for two observed modality combinations from two clients, we learn the transformations between their maximal intersection and other modalities by proposing a novel ELBO. We improve the worst-performing required transformations through a Pareto min-max optimization framework. In extensive experiments, we demonstrate the superiority of the proposed method compared to existing related methods on benchmark data sets and a real-world clinical data set.

Humans predominantly use verbal utterances and nonverbal gestures (e.g., eye gaze and pointing gestures) in their natural interactions. For instance, pointing gestures and verbal information is often required to comprehend questions such as "what object is that?" Thus, this question-answering (QA) task involves complex reasoning of multimodal expressions (verbal utterances and nonverbal gestures). However, prior works have explored QA tasks in non-embodied settings, where questions solely contain verbal utterances from a single verbal and visual perspective. In this paper, we have introduced 8 novel embodied question answering (EQA) tasks to develop learning models to comprehend embodied questions with multimodal expressions. We have developed a novel large-scale dataset, EQA-MX, with over 8 million diverse embodied QA data samples involving multimodal expressions from multiple visual and verbal perspectives. To learn salient multimodal representations from discrete verbal embeddings and continuous wrapping of multiview visual representations, we propose a vector-quantization (VQ) based multimodal representation learning model, VQ-Fusion, for the EQA tasks. Our extensive experimental results suggest that VQ-Fusion can improve the performance of existing state-of-the-art visual-language models up to 13% across EQA tasks.

Event cameras are bio-inspired sensors that respond to local changes in light intensity and feature low latency, high energy efficiency, and high dynamic range. Meanwhile, Spiking Neural Networks (SNNs) have gained significant attention due to their remarkable efficiency and fault tolerance. By synergistically harnessing the energy efficiency inherent in event cameras and the spike-based processing capabilities of SNNs, their integration could enable ultra-low-power application scenarios, such as action recognition tasks. However, existing approaches often entail converting asynchronous events into conventional frames, leading to additional data mapping efforts and a loss of sparsity, contradicting the design concept of SNNs and event cameras. To address this challenge, we propose SpikePoint, a novel end-to-end point-based SNN architecture. SpikePoint excels at processing sparse event cloud data, effectively extracting both global and local features through a singular-stage structure. Leveraging the surrogate training method, SpikePoint achieves high accuracy with few parameters and maintains low power consumption, specifically employing the identity mapping feature extractor on diverse datasets. SpikePoint achieves state-of-the-art (SOTA) performance on four event-based action recognition datasets using only 16 timesteps, surpassing other SNN methods. Moreover, it also achieves SOTA performance across all methods on three datasets, utilizing approximately 0.3 % of the parameters and 0.5 % of power consumption employed by artificial neural networks (ANNs). These results emphasize the significance of Point Cloud and pave the way for many ultra-low-power event-based data processing applications.

Pretrained language models sometimes possess knowledge that we do not wish them to, including memorized personal information and knowledge that could be used to harm people. They can also output toxic or harmful text. To mitigate these safety and informational issues, we propose an attack-and-defense framework for studying the task of deleting sensitive information directly from model weights. We study direct edits to model weights because (1) this approach should guarantee that particular deleted information is never extracted by future prompt attacks, and (2) it should protect against whitebox attacks, which is necessary for making claims about safety/privacy in a setting where publicly available model weights could be used to elicit sensitive information. Our threat model assumes that an attack succeeds if the answer to a sensitive question is located among a set of B generated candidates, based on scenarios where the information would be insecure if the answer is among B candidates. Experimentally, we show that even state-of-the-art model editing methods such as ROME struggle to truly delete factual information from models like GPT-J, as our whitebox and blackbox attacks can recover “deleted” information from an edited model 38% of the time. These attacks leverage two key observations: (1) that traces of deleted information can be found in intermediate model hidden states, and (2) that applying an editing method for one question may not delete information across rephrased versions of the question. Finally, we provide new defense methods that protect against some extraction attacks, but we do not find a single universally effective defense method. Our results suggest that truly deleting sensitive information is a tractable but difficult problem, since even relatively low attack success rates have potentially severe implications for the deployment of language models in a world where individuals enjoy ownership of their personal data, a right to privacy, and safety from harmful model outputs.

One-shot 3D talking portrait generation aims to reconstruct a 3D avatar from an unseen image, and then animate it with a reference video or audio to generate a talking portrait video. The existing methods fail to simultaneously achieve the goals of accurate 3D avatar reconstruction and stable talking face animation. Besides, while the existing works mainly focus on synthesizing the head part, it is also vital to generate natural torso and background segments to obtain a realistic talking portrait video. To address these limitations, we present Real3D-Potrait, a framework that (1) improves the one-shot 3D reconstruction power with a large image-to-plane model that distills 3D prior knowledge from a 3D face generative model; (2) facilitates accurate motion-conditioned animation with an efficient motion adapter; (3) synthesizes realistic video with natural torso movement and switchable background using a head-torso-background super-resolution model; and (4) supports one-shot audio-driven talking face generation with a generalizable audio-to-motion model. Extensive experiments show that Real3D-Portrait generalizes well to unseen identities and generates more realistic talking portrait videos compared to previous methods. Video samples are available at https://real3dportrait.github.io.

We investigate a challenging task of nighttime optical flow, which suffers from weakened texture and amplified noise. These degradations weaken discriminative visual features, thus causing invalid motion feature matching. Typically, existing methods employ domain adaptation to transfer knowledge from auxiliary domain to nighttime domain in either input visual space or output motion space. However, this direct adaptation is ineffective, since there exists a large domain gap due to the intrinsic heterogeneous nature of the feature representations between auxiliary and nighttime domains. To overcome this issue, we explore a common-latent space as the intermediate bridge to reinforce the feature alignment between auxiliary and nighttime domains. In this work, we exploit two auxiliary daytime and event domains, and propose a novel common appearance-boundary adaptation framework for nighttime optical flow. In appearance adaptation, we employ the intrinsic image decomposition to embed the auxiliary daytime image and the nighttime image into a reflectance-aligned common space. We discover that motion distributions of the two reflectance maps are very similar, benefiting us to consistently transfer motion appearance knowledge from daytime to nighttime domain. In boundary adaptation, we theoretically derive the motion correlation formula between nighttime image and accumulated events within a spatiotemporal gradient-aligned common space. We figure out that the correlation of the two spatiotemporal gradient maps shares significant discrepancy, benefitting us to contrastively transfer boundary knowledge from event to nighttime domain. Moreover, appearance adaptation and boundary adaptation are complementary to each other, since they could jointly transfer global motion and local boundary knowledge to the nighttime domain. Extensive experiments have been performed to verify the superiority of the proposed method.

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing multi-step reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to approximate the dependency between two intractable discrete distributions accessible via a finite sample of coupled data points. Our framework is based on the concept of a Markov bridge, a Markov process pinned at its endpoints. Unlike diffusion-based methods, our Markov Bridge Model does not need a tractable noise distribution as a sampling proxy and directly operates on the input product molecules as samples from the intractable prior distribution. We then address the retrosynthesis planning problem with our novel framework and introduce RetroBridge, a template-free retrosynthesis modeling approach that achieves state-of-the-art results on standard evaluation benchmarks.

We study online reinforcement learning in linear Markov decision processes with adversarial losses and bandit feedback. We introduce two algorithms that achieve improved regret performance compared to existing approaches. The first algorithm, although computationally inefficient, achieves a regret of $\widetilde{O}(\sqrt{K})$ without relying on simulators, where $K$ is the number of episodes. This is the first rate-optimal result in the considered setting. The second algorithm is computationally efficient and achieves a regret of $\widetilde{O}(K^{\frac{3}{4}})$ . These results significantly improve over the prior state-of-the-art: a computationally inefficient algorithm by Kong et al. (2023) with $\widetilde{O}(K^{\frac{4}{5}}+1/\lambda_{\min})$ regret, and a computationally efficient algorithm by Sherman et al. (2023b) with $\widetilde{O}(K^{\frac{6}{7}})$ regret.

Generative Flow Networks (GFlowNets) are amortized sampling methods that learn a distribution over discrete objects proportional to their rewards. GFlowNets exhibit a remarkable ability to generate diverse samples, yet occasionally struggle to consistently produce samples with high rewards due to over-exploration on wide sample space. This paper proposes to train GFlowNets with local search, which focuses on exploiting high-rewarded sample space to resolve this issue. Our main idea is to explore the local neighborhood via backtracking and reconstruction guided by backward and forward policies, respectively. This allows biasing the samples toward high-reward solutions, which is not possible for a typical GFlowNet solution generation scheme, which uses the forward policy to generate the solution from scratch. Extensive experiments demonstrate a remarkable performance improvement in several biochemical tasks. Source code is available: \url{https://github.com/dbsxodud-11/ls_gfn}.

Counterfactual regret minimization (CFR) is a family of iterative algorithms showing promising results in solving imperfect-information games. Recent novel CFR variants (e.g., CFR+, DCFR) have significantly improved the convergence rate of the vanilla CFR. The key to these CFR variants’ performance is weighting each iteration non-uniformly, i.e., discounting earlier iterations. However, these algorithms use a fixed, manually-specified scheme to weight each iteration, which enormously limits their potential. In this work, we propose Dynamic Discounted CFR (DDCFR), the first equilibrium-finding framework that discounts prior iterations using a dynamic, automatically-learned scheme. We formalize CFR’s iteration process as a carefully designed Markov decision process and transform the discounting scheme learning problem into a policy optimization problem within it. The learned discounting scheme dynamically weights each iteration on the fly using information available at runtime. Experimental results across multiple games demonstrate that DDCFR’s dynamic discounting scheme has a strong generalization ability and leads to faster convergence with improved performance. The code is available at https://github.com/rpSebastian/DDCFR.

Image interpolation based on diffusion models is promising in creating fresh and interesting images. Advanced interpolation methods mainly focus on spherical linear interpolation, where images are encoded into the noise space and then interpolated for denoising to images. However, existing methods face challenges in effectively interpolating natural images (not generated by diffusion models), thereby restricting their practical applicability. Our experimental investigations reveal that these challenges stem from the invalidity of the encoding noise, which may no longer obey the expected noise distribution, e.g., a normal distribution. To address these challenges, we propose a novel approach to correct noise for image interpolation, NoiseDiffusion. Specifically, NoiseDiffusion approaches the invalid noise to the expected distribution by introducing subtle Gaussian noise and introduces a constraint to suppress noise with extreme values. In this context, promoting noise validity contributes to mitigating image artifacts, but the constraint and introduced exogenous noise typically lead to a reduction in signal-to-noise ratio, i.e., loss of original image information. Hence, NoiseDiffusion performs interpolation within the noisy image space and injects raw images into these noisy counterparts to address the challenge of information loss. Consequently, NoiseDiffusion enables us to interpolate natural images without causing artifacts or information loss, thus achieving the best interpolation results.

Integrating information while recognizing dependence from multiple data sources and enhancing the predictive performance of the multi-output regression are challenging tasks. Multioutput Gaussian Process (MOGP) methods offer outstanding solutions with tractable predictions and uncertainty quantification. However, their practical applications are hindered by high computational complexity and storage demand. Additionally, there exist model mismatches in existing MOGP models when dealing with non-Gaussian data. To improve the model representation ability in terms of flexibility, optimality, and scalability, this paper introduces a novel multi-output regression framework, termed Graphical MOGP (GMOGP), which is empowered by: (i) Generating flexible Gaussian process priors consolidated from dentified parents, (ii) providing dependent processes with attention-based graphical representations, and (iii) achieving Pareto optimal solutions of kernel hyperparameters via a distributed learning framework. Numerical results confirm that the proposed GMOGP significantly outperforms state-of-the-art MOGP alternatives in predictive performance, as well as in time and memory efficiency, across various synthetic and real datasets.

Large-scale protein language models (PLMs), such as the ESM family, have achieved remarkable performance in various downstream tasks related to protein structure and function by undergoing unsupervised training on residue sequences. They have become essential tools for researchers and practitioners in biology. However, a limitation of vanilla PLMs is their lack of explicit consideration for protein structure information, which suggests the potential for further improvement. Motivated by this, we introduce the concept of a ``structure-aware vocabulary" that integrates residue tokens with structure tokens. The structure tokens are derived by encoding the 3D structure of proteins using Foldseek. We then propose SaProt, a large-scale general-purpose PLM trained on an extensive dataset comprising approximately 40 million protein sequences and structures. Through extensive evaluation, our SaProt model surpasses well-established and renowned baselines across 10 significant downstream tasks, demonstrating its exceptional capacity and broad applicability. We have made the code, pre-trained model, and all relevant materials available at https://github.com/westlake-repl/SaProt.