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Deep neural networks have become foundational to advancements in multiple domains, including recommendation systems, natural language processing, and so on. Despite their successes, these models often contain incompatible parameters that can be underutilized or detrimental to model performance, particularly when faced with specific, varying data distributions. Existing research excels in removing such parameters or merging the outputs of multiple different pretrained models. However, the former focuses on efficiency rather than performance, while the latter requires several times more computing and storage resources to support inference. In this paper, we set the goal to explicitly improve these incompatible parameters by leveraging the complementary strengths of different models, thereby directly enhancing the models without any additional parameters. Specifically, we propose Compatibility-aware Knowledge Integration (CKI), which consists of Parameter Compatibility Assessment and Parameter Splicing, which are used to evaluate the knowledge content of multiple models and integrate the knowledge into one model, respectively. The integrated model can be used directly for inference or for further fine-tuning. We conduct extensive experiments on various datasets for recommendation and language tasks, and the results show that Compatibility-aware Knowledge Integration can effectively optimize incompatible parameters under multiple tasks and settings to break through the training limit of the original model without increasing the inference cost., Comment: Published on AAAI'25: The Annual AAAI Conference on Artificial Intelligence

Federated learning (FL) is a promising technology for data privacy and distributed optimization, but it suffers from data imbalance and heterogeneity among clients. Existing FL methods try to solve the problems by aligning client with server model or by correcting client model with control variables. These methods excel on IID and general Non-IID data but perform mediocrely in Simpson's Paradox scenarios. Simpson's Paradox refers to the phenomenon that the trend observed on the global dataset disappears or reverses on a subset, which may lead to the fact that global model obtained through aggregation in FL does not accurately reflect the distribution of global data. Thus, we propose FedCFA, a novel FL framework employing counterfactual learning to generate counterfactual samples by replacing local data critical factors with global average data, aligning local data distributions with the global and mitigating Simpson's Paradox effects. In addition, to improve the quality of counterfactual samples, we introduce factor decorrelation (FDC) loss to reduce the correlation among features and thus improve the independence of extracted factors. We conduct extensive experiments on six datasets and verify that our method outperforms other FL methods in terms of efficiency and global model accuracy under limited communication rounds.

This paper surveys research in the rapidly growing field of enhancing large language models (LLMs) with reinforcement learning (RL), a technique that enables LLMs to improve their performance by receiving feedback in the form of rewards based on the quality of their outputs, allowing them to generate more accurate, coherent, and contextually appropriate responses. In this work, we make a systematic review of the most up-to-date state of knowledge on RL-enhanced LLMs, attempting to consolidate and analyze the rapidly growing research in this field, helping researchers understand the current challenges and advancements. Specifically, we (1) detail the basics of RL; (2) introduce popular RL-enhanced LLMs; (3) review researches on two widely-used reward model-based RL techniques: Reinforcement Learning from Human Feedback (RLHF) and Reinforcement Learning from AI Feedback (RLAIF); and (4) explore Direct Preference Optimization (DPO), a set of methods that bypass the reward model to directly use human preference data for aligning LLM outputs with human expectations. We will also point out current challenges and deficiencies of existing methods and suggest some avenues for further improvements. Project page of this work can be found at: \url{https://github.com/ShuheWang1998/Reinforcement-Learning-Enhanced-LLMs-A-Survey}.

With the rapid advancement of large language models, there has been a growing interest in their capabilities in mathematical reasoning. However, existing research has primarily focused on text-based algebra problems, neglecting the study of geometry due to the lack of high-quality geometric datasets. To address this gap, this paper introduces AutoGeo, a novel approach for automatically generating mathematical geometric images to fulfill the demand for large-scale and diverse geometric datasets. AutoGeo facilitates the creation of AutoGeo-100k, an extensive repository comprising 100k high-quality geometry image-text pairs. By leveraging precisely defined geometric clauses, AutoGeo-100k contains a wide variety of geometric shapes, including lines, polygons, circles, and complex spatial relationships, etc. Furthermore, this paper demonstrates the efficacy of AutoGeo-100k in enhancing the performance of multimodal large language models through fine-tuning. Experimental results indicate significant improvements in the model's ability in handling geometric images, as evidenced by enhanced accuracy in tasks such as geometric captioning and mathematical reasoning. This research not only fills a critical gap in the availability of geometric datasets but also paves the way for the advancement of sophisticated AI-driven tools in education and research. Project page: https://autogeo-official.github.io/.

In this study, we focus on heterogeneous knowledge transfer across entirely different model architectures, tasks, and modalities. Existing knowledge transfer methods (e.g., backbone sharing, knowledge distillation) often hinge on shared elements within model structures or task-specific features/labels, limiting transfers to complex model types or tasks. To overcome these challenges, we present MergeNet, which learns to bridge the gap of parameter spaces of heterogeneous models, facilitating the direct interaction, extraction, and application of knowledge within these parameter spaces. The core mechanism of MergeNet lies in the parameter adapter, which operates by querying the source model's low-rank parameters and adeptly learning to identify and map parameters into the target model. MergeNet is learned alongside both models, allowing our framework to dynamically transfer and adapt knowledge relevant to the current stage, including the training trajectory knowledge of the source model. Extensive experiments on heterogeneous knowledge transfer demonstrate significant improvements in challenging settings, where representative approaches may falter or prove less applicable.

Due to privacy or patent concerns, a growing number of large models are released without granting access to their training data, making transferring their knowledge inefficient and problematic. In response, Data-Free Knowledge Distillation (DFKD) methods have emerged as direct solutions. However, simply adopting models derived from DFKD for real-world applications suffers significant performance degradation, due to the discrepancy between teachers' training data and real-world scenarios (student domain). The degradation stems from the portions of teachers' knowledge that are not applicable to the student domain. They are specific to the teacher domain and would undermine students' performance. Hence, selectively transferring teachers' appropriate knowledge becomes the primary challenge in DFKD. In this work, we propose a simple but effective method AuG-KD. It utilizes an uncertainty-guided and sample-specific anchor to align student-domain data with the teacher domain and leverages a generative method to progressively trade off the learning process between OOD knowledge distillation and domain-specific information learning via mixup learning. Extensive experiments in 3 datasets and 8 settings demonstrate the stability and superiority of our approach. Code available at https://github.com/IshiKura-a/AuG-KD ., Comment: Accepted to ICLR 2024

The rapid advancement of Large Language Models (LLMs) has revolutionized various sectors by automating routine tasks, marking a step toward the realization of Artificial General Intelligence (AGI). However, they still struggle to accommodate the diverse and specific needs of users and simplify the utilization of AI models for the average user. In response, we propose ModelGPT, a novel framework designed to determine and generate AI models specifically tailored to the data or task descriptions provided by the user, leveraging the capabilities of LLMs. Given user requirements, ModelGPT is able to provide tailored models at most 270x faster than the previous paradigms (e.g. all-parameter or LoRA finetuning). Comprehensive experiments on NLP, CV, and Tabular datasets attest to the effectiveness of our framework in making AI models more accessible and user-friendly. Our code is available at https://github.com/IshiKura-a/ModelGPT.

This paper surveys research works in the quickly advancing field of instruction tuning (IT), which can also be referred to as supervised fine-tuning (SFT)\footnote{In this paper, unless specified otherwise, supervised fine-tuning (SFT) and instruction tuning (IT) are used interchangeably.}, a crucial technique to enhance the capabilities and controllability of large language models (LLMs). Instruction tuning refers to the process of further training LLMs on a dataset consisting of \textsc{(instruction, output)} pairs in a supervised fashion, which bridges the gap between the next-word prediction objective of LLMs and the users' objective of having LLMs adhere to human instructions. In this work, we make a systematic review of the literature, including the general methodology of SFT, the construction of SFT datasets, the training of SFT models, and applications to different modalities, domains and application, along with analysis on aspects that influence the outcome of SFT (e.g., generation of instruction outputs, size of the instruction dataset, etc). We also review the potential pitfalls of SFT along with criticism against it, along with efforts pointing out current deficiencies of existing strategies and suggest some avenues for fruitful research. Project Page: github.com/xiaoya-li/Instruction-Tuning-Survey, Comment: V5; Last update: Dec. 1, 2024

Protein-ligand binding affinity (PLBA) prediction is the fundamental task in drug discovery. Recently, various deep learning-based models predict binding affinity by incorporating the three-dimensional structure of protein-ligand complexes as input and achieving astounding progress. However, due to the scarcity of high-quality training data, the generalization ability of current models is still limited. In addition, different bioassays use varying affinity measurement labels (i.e., IC50, Ki, Kd), and different experimental conditions inevitably introduce systematic noise, which poses a significant challenge to constructing high-precision affinity prediction models. To address these issues, we (1) propose Multi-task Bioassay Pre-training (MBP), a pre-training framework for structure-based PLBA prediction; (2) construct a pre-training dataset called ChEMBL-Dock with more than 300k experimentally measured affinity labels and about 2.8M docked three-dimensional structures. By introducing multi-task pre-training to treat the prediction of different affinity labels as different tasks and classifying relative rankings between samples from the same bioassay, MBP learns robust and transferrable structural knowledge from our new ChEMBL-Dock dataset with varied and noisy labels. Experiments substantiate the capability of MBP as a general framework that can improve and be tailored to mainstream structure-based PLBA prediction tasks. To the best of our knowledge, MBP is the first affinity pre-training model and shows great potential for future development., Comment: 21 pages, 7 figures

Combinatorial optimization problems are ubiquitous and computationally hard to solve in general. Quantum approximate optimization algorithm (QAOA), one of the most representative quantum-classical hybrid algorithms, is designed to solve combinatorial optimization problems by transforming the discrete optimization problem into a classical optimization problem over continuous circuit parameters. QAOA objective landscape is notorious for pervasive local minima, and its viability significantly relies on the efficacy of the classical optimizer. In this work, we design double adaptive-region Bayesian optimization (DARBO) for QAOA. Our numerical results demonstrate that the algorithm greatly outperforms conventional optimizers in terms of speed, accuracy, and stability. We also address the issues of measurement efficiency and the suppression of quantum noise by conducting the full optimization loop on a superconducting quantum processor as a proof of concept. This work helps to unlock the full power of QAOA and paves the way toward achieving quantum advantage in practical classical tasks., Comment: Main text: 11 pages, 4 figures, SI: 5 pages, 5 figures

Content-Based Image Retrieval (CIR) aims to search for a target image by concurrently comprehending the composition of an example image and a complementary text, which potentially impacts a wide variety of real-world applications, such as internet search and fashion retrieval. In this scenario, the input image serves as an intuitive context and background for the search, while the corresponding language expressly requests new traits on how specific characteristics of the query image should be modified in order to get the intended target image. This task is challenging since it necessitates learning and understanding the composite image-text representation by incorporating cross-granular semantic updates. In this paper, we tackle this task by a novel \underline{\textbf{B}}ottom-up cr\underline{\textbf{O}}ss-modal \underline{\textbf{S}}emantic compo\underline{\textbf{S}}ition (\textbf{BOSS}) with Hybrid Counterfactual Training framework, which sheds new light on the CIR task by studying it from two previously overlooked perspectives: \emph{implicitly bottom-up composition of visiolinguistic representation} and \emph{explicitly fine-grained correspondence of query-target construction}. On the one hand, we leverage the implicit interaction and composition of cross-modal embeddings from the bottom local characteristics to the top global semantics, preserving and transforming the visual representation conditioned on language semantics in several continuous steps for effective target image search. On the other hand, we devise a hybrid counterfactual training strategy that can reduce the model's ambiguity for similar queries.

Directed evolution is a versatile technique in protein engineering that mimics the process of natural selection by iteratively alternating between mutagenesis and screening in order to search for sequences that optimize a given property of interest, such as catalytic activity and binding affinity to a specified target. However, the space of possible proteins is too large to search exhaustively in the laboratory, and functional proteins are scarce in the vast sequence space. Machine learning (ML) approaches can accelerate directed evolution by learning to map protein sequences to functions without building a detailed model of the underlying physics, chemistry and biological pathways. Despite the great potentials held by these ML methods, they encounter severe challenges in identifying the most suitable sequences for a targeted function. These failures can be attributed to the common practice of adopting a high-dimensional feature representation for protein sequences and inefficient search methods. To address these issues, we propose an efficient, experimental design-oriented closed-loop optimization framework for protein directed evolution, termed ODBO, which employs a combination of novel low-dimensional protein encoding strategy and Bayesian optimization enhanced with search space prescreening via outlier detection. We further design an initial sample selection strategy to minimize the number of experimental samples for training ML models. We conduct and report four protein directed evolution experiments that substantiate the capability of the proposed framework for finding of the variants with properties of interest. We expect the ODBO framework to greatly reduce the experimental cost and time cost of directed evolution, and can be further generalized as a powerful tool for adaptive experimental design in a broader context., Comment: 27 pages, 13 figures

Self-supervised learning, especially contrastive learning, has made an outstanding contribution to the development of many deep learning research fields. Recently, researchers in the acoustic signal processing field noticed its success and leveraged contrastive learning for better music representation. Typically, existing approaches maximize the similarity between two distorted audio segments sampled from the same music. In other words, they ensure a semantic agreement at the music level. However, those coarse-grained methods neglect some inessential or noisy elements at the frame level, which may be detrimental to the model to learn the effective representation of music. Towards this end, this paper proposes a novel Positive-nEgative frame mask for Music Representation based on the contrastive learning framework, abbreviated as PEMR. Concretely, PEMR incorporates a Positive-Negative Mask Generation module, which leverages transformer blocks to generate frame masks on the Log-Mel spectrogram. We can generate self-augmented negative and positive samples by masking important components or inessential components, respectively. We devise a novel contrastive learning objective to accommodate both self-augmented positives/negatives sampled from the same music. We conduct experiments on four public datasets. The experimental results of two music-related downstream tasks, music classification, and cover song identification, demonstrate the generalization ability and transferability of music representation learned by PEMR., Comment: Accepted by WWW2022

In this paper, we propose a novel semi-supervised learning (SSL) framework named BoostMIS that combines adaptive pseudo labeling and informative active annotation to unleash the potential of medical image SSL models: (1) BoostMIS can adaptively leverage the cluster assumption and consistency regularization of the unlabeled data according to the current learning status. This strategy can adaptively generate one-hot "hard" labels converted from task model predictions for better task model training. (2) For the unselected unlabeled images with low confidence, we introduce an Active learning (AL) algorithm to find the informative samples as the annotation candidates by exploiting virtual adversarial perturbation and model's density-aware entropy. These informative candidates are subsequently fed into the next training cycle for better SSL label propagation. Notably, the adaptive pseudo-labeling and informative active annotation form a learning closed-loop that are mutually collaborative to boost medical image SSL. To verify the effectiveness of the proposed method, we collected a metastatic epidural spinal cord compression (MESCC) dataset that aims to optimize MESCC diagnosis and classification for improved specialist referral and treatment. We conducted an extensive experimental study of BoostMIS on MESCC and another public dataset COVIDx. The experimental results verify our framework's effectiveness and generalisability for different medical image datasets with a significant improvement over various state-of-the-art methods., Comment: 11 pages

Network pruning and knowledge distillation are two widely-known model compression methods that efficiently reduce computation cost and model size. A common problem in both pruning and distillation is to determine compressed architecture, i.e., the exact number of filters per layer and layer configuration, in order to preserve most of the original model capacity. In spite of the great advances in existing works, the determination of an excellent architecture still requires human interference or tremendous experimentations. In this paper, we propose an architecture slimming method that automates the layer configuration process. We start from the perspective that the capacity of the over-parameterized model can be largely preserved by finding the minimum number of filters preserving the maximum parameter variance per layer, resulting in a thin architecture. We formulate the determination of compressed architecture as a one-step orthogonal linear transformation, and integrate principle component analysis (PCA), where the variances of filters in the first several projections are maximized. We demonstrate the rationality of our analysis and the effectiveness of the proposed method through extensive experiments. In particular, we show that under the same overall compression rate, the compressed architecture determined by our method shows significant performance gain over baselines after pruning and distillation. Surprisingly, we find that the resulting layer-wise compression rates correspond to the layer sensitivities found by existing works through tremendous experimentations.

Retrosynthesis prediction is one of the fundamental challenges in organic synthesis. The task is to predict the reactants given a core product. With the advancement of machine learning, computer-aided synthesis planning has gained increasing interest. Numerous methods were proposed to solve this problem with different levels of dependency on additional chemical knowledge. In this paper, we propose Retroformer, a novel Transformer-based architecture for retrosynthesis prediction without relying on any cheminformatics tools for molecule editing. Via the proposed local attention head, the model can jointly encode the molecular sequence and graph, and efficiently exchange information between the local reactive region and the global reaction context. Retroformer reaches the new state-of-the-art accuracy for the end-to-end template-free retrosynthesis, and improves over many strong baselines on better molecule and reaction validity. In addition, its generative procedure is highly interpretable and controllable. Overall, Retroformer pushes the limits of the reaction reasoning ability of deep generative models.

Drug resistance is a major threat to the global health and a significant concern throughout the clinical treatment of diseases and drug development. The mutation in proteins that is related to drug binding is a common cause for adaptive drug resistance. Therefore, quantitative estimations of how mutations would affect the interaction between a drug and the target protein would be of vital significance for the drug development and the clinical practice. Computational methods that rely on molecular dynamics simulations, Rosetta protocols, as well as machine learning methods have been proven to be capable of predicting ligand affinity changes upon protein mutation. However, the severely limited sample size and heavy noise induced overfitting and generalization issues have impeded wide adoption of machine learning for studying drug resistance. In this paper, we propose a robust machine learning method, termed SPLDExtraTrees, which can accurately predict ligand binding affinity changes upon protein mutation and identify resistance-causing mutations. Especially, the proposed method ranks training data following a specific scheme that starts with easy-to-learn samples and gradually incorporates harder and diverse samples into the training, and then iterates between sample weight recalculations and model updates. In addition, we calculate additional physics-based structural features to provide the machine learning model with the valuable domain knowledge on proteins for this data-limited predictive tasks. The experiments substantiate the capability of the proposed method for predicting kinase inhibitor resistance under three scenarios, and achieves predictive accuracy comparable to that of molecular dynamics and Rosetta methods with much less computational costs., Comment: 14 pages, 5 figures

Influenced by the great success of deep learning via cloud computing and the rapid development of edge chips, research in artificial intelligence (AI) has shifted to both of the computing paradigms, i.e., cloud computing and edge computing. In recent years, we have witnessed significant progress in developing more advanced AI models on cloud servers that surpass traditional deep learning models owing to model innovations (e.g., Transformers, Pretrained families), explosion of training data and soaring computing capabilities. However, edge computing, especially edge and cloud collaborative computing, are still in its infancy to announce their success due to the resource-constrained IoT scenarios with very limited algorithms deployed. In this survey, we conduct a systematic review for both cloud and edge AI. Specifically, we are the first to set up the collaborative learning mechanism for cloud and edge modeling with a thorough review of the architectures that enable such mechanism. We also discuss potentials and practical experiences of some on-going advanced edge AI topics including pretraining models, graph neural networks and reinforcement learning. Finally, we discuss the promising directions and challenges in this field., Comment: 20 pages, Transactions on Knowledge and Data Engineering

Graph is a flexible and effective tool to represent complex structures in practice and graph neural networks (GNNs) have been shown to be effective on various graph tasks with randomly separated training and testing data. In real applications, however, the distribution of training graph might be different from that of the test one (e.g., users' interactions on the user-item training graph and their actual preference on items, i.e., testing environment, are known to have inconsistencies in recommender systems). Moreover, the distribution of test data is always agnostic when GNNs are trained. Hence, we are facing the agnostic distribution shift between training and testing on graph learning, which would lead to unstable inference of traditional GNNs across different test environments. To address this problem, we propose a novel stable prediction framework for GNNs, which permits both locally and globally stable learning and prediction on graphs. In particular, since each node is partially represented by its neighbors in GNNs, we propose to capture the stable properties for each node (locally stable) by re-weighting the information propagation/aggregation processes. For global stability, we propose a stable regularizer that reduces the training losses on heterogeneous environments and thus warping the GNNs to generalize well. We conduct extensive experiments on several graph benchmarks and a noisy industrial recommendation dataset that is collected from 5 consecutive days during a product promotion festival. The results demonstrate that our method outperforms various SOTA GNNs for stable prediction on graphs with agnostic distribution shift, including shift caused by node labels and attributes., Comment: 11 pages, 6 figures

In e-commerce, consumer-generated videos, which in general deliver consumers' individual preferences for the different aspects of certain products, are massive in volume. To recommend these videos to potential consumers more effectively, diverse and catchy video titles are critical. However, consumer-generated videos seldom accompany appropriate titles. To bridge this gap, we integrate comprehensive sources of information, including the content of consumer-generated videos, the narrative comment sentences supplied by consumers, and the product attributes, in an end-to-end modeling framework. Although automatic video titling is very useful and demanding, it is much less addressed than video captioning. The latter focuses on generating sentences that describe videos as a whole while our task requires the product-aware multi-grained video analysis. To tackle this issue, the proposed method consists of two processes, i.e., granular-level interaction modeling and abstraction-level story-line summarization. Specifically, the granular-level interaction modeling first utilizes temporal-spatial landmark cues, descriptive words, and abstractive attributes to builds three individual graphs and recognizes the intra-actions in each graph through Graph Neural Networks (GNN). Then the global-local aggregation module is proposed to model inter-actions across graphs and aggregate heterogeneous graphs into a holistic graph representation. The abstraction-level story-line summarization further considers both frame-level video features and the holistic graph to utilize the interactions between products and backgrounds, and generate the story-line topic of the video. We collect a large-scale dataset accordingly from real-world data in Taobao, a world-leading e-commerce platform, and will make the desensitized version publicly available to nourish further development of the research community..., Comment: 11 pages, 6 figures, to appear in KDD 2020 proceedings

We study a variant of the thresholding bandit problem (TBP) in the context of outlier detection, where the objective is to identify the outliers whose rewards are above a threshold. Distinct from the traditional TBP, the threshold is defined as a function of the rewards of all the arms, which is motivated by the criterion for identifying outliers. The learner needs to explore the rewards of the arms as well as the threshold. We refer to this problem as "double exploration for outlier detection". We construct an adaptively updated confidence interval for the threshold, based on the estimated value of the threshold in the previous rounds. Furthermore, by automatically trading off exploring the individual arms and exploring the outlier threshold, we provide an efficient algorithm in terms of the sample complexity. Experimental results on both synthetic datasets and real-world datasets demonstrate the efficiency of our algorithm.

The problem of multi-armed bandits (MAB) asks to make sequential decisions while balancing between exploitation and exploration, and have been successfully applied to a wide range of practical scenarios. Various algorithms have been designed to achieve a high reward in a long term. However, its short-term performance might be rather low, which is injurious in risk sensitive applications. Building on previous work of conservative bandits, we bring up a framework of contextual combinatorial conservative bandits. An algorithm is presented and a regret bound of $\tilde O(d^2+d\sqrt{T})$ is proven, where $d$ is the dimension of the feature vectors, and $T$ is the total number of time steps. We further provide an algorithm as well as regret analysis for the case when the conservative reward is unknown. Experiments are conducted, and the results validate the effectiveness of our algorithm.

We develop DeepOPF as a Deep Neural Network (DNN) approach for solving security-constrained direct current optimal power flow (SC-DCOPF) problems, which are critical for reliable and cost-effective power system operation.DeepOPF is inspired by the observation that solving SC-DCOPF problems for a given power network is equivalent to depicting a high-dimensional mapping from the load inputs to the generation and phase angle outputs. We first train a DNN to learn the mapping and predict the generations from the load inputs. We then directly reconstruct the phase angles from the generations and loads by using the power flow equations. Such a predict-and-reconstruct approach reduces the dimension of the mapping to learn, subsequently cutting down the size of the DNN and the amount of training data needed. We further derive a condition for tuning the size of the DNN according to the desired approximation accuracy of the load-generation mapping. We develop a post-processing procedure based on $\ell_1$-projection to ensure the feasibility of the obtained solution, which can be of independent interest. Simulation results for IEEE test cases show that DeepOPF generates feasible solutions with less than 0.2% optimality loss, while speeding up the computation time by up to two orders of magnitude as compared to a state-of-the-art solver., Comment: 14 pages, 6 figures, accepted for publication in IEEE Transactions on Power Systems. (Conference version in IEEE SmartGridComm 2019.) arXiv admin note: text overlap with arXiv:1905.04479

We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic molecules with up to 14 heavy atoms, sampled from the GDB MedChem database. The Alchemy dataset expands the volume and diversity of existing molecular datasets. Our extensive benchmarks of the state-of-the-art graph neural network models on Alchemy clearly manifest the usefulness of new data in validating and developing machine learning models for chemistry and material science. We further launch a contest to attract attentions from researchers in the related fields. More details can be found on the contest website \footnote{https://alchemy.tencent.com}. At the time of benchamrking experiment, we have generated 119,487 molecules in our Alchemy dataset. More molecular samples are generated since then. Hence, we provide a list of molecules used in the reported benchmarks., Comment: Authors are listed in alphabetical order

Noisy labels are ubiquitous in real-world datasets, which poses a challenge for robustly training deep neural networks (DNNs) since DNNs can easily overfit to the noisy labels. Most recent efforts have been devoted to defending noisy labels by discarding noisy samples from the training set or assigning weights to training samples, where the weight associated with a noisy sample is expected to be small. Thereby, these previous efforts result in a waste of samples, especially those assigned with small weights. The input $x$ is always useful regardless of whether its observed label $y$ is clean. To make full use of all samples, we introduce a manifold regularizer, named as Paired Softmax Divergence Regularization (PSDR), to penalize the Kullback-Leibler (KL) divergence between softmax outputs of similar inputs. In particular, similar inputs can be effectively generated by data augmentation. PSDR can be easily implemented on any type of DNNs to improve the robustness against noisy labels. As empirically demonstrated on benchmark datasets, our PSDR impressively improve state-of-the-art results by a significant margin., Comment: Correspondence to: Guangyong Chen

Graph Neural Networks (GNNs) achieve an impressive performance on structured graphs by recursively updating the representation vector of each node based on its neighbors, during which parameterized transformation matrices should be learned for the node feature updating. However, existing propagation schemes are far from being optimal since they do not fully utilize the relational information between nodes. We propose the information maximizing graph neural networks (IGNN), which maximizes the mutual information between edge states and transform parameters. We reformulate the mutual information as a differentiable objective via a variational approach. We compare our model against several recent variants of GNNs and show that our model achieves the state-of-the-art performance on multiple tasks including quantum chemistry regression on QM9 dataset, generalization capability from QM9 to larger molecular graphs, and prediction of molecular bioactivities relevant for drug discovery. The IGNN model is based on an elegant and fundamental idea in information theory as explained in the main text, and it could be easily generalized beyond the contexts of molecular graphs considered in this work. To encourage more future work in this area, all datasets and codes used in this paper will be released for public access., Comment: 1. Pengfei Chen and Weiwen Liu have equal contribution. 2. Correspondence to: Guangyong Chen

In this work, we propose a novel technique to boost training efficiency of a neural network. Our work is based on an excellent idea that whitening the inputs of neural networks can achieve a fast convergence speed. Given the well-known fact that independent components must be whitened, we introduce a novel Independent-Component (IC) layer before each weight layer, whose inputs would be made more independent. However, determining independent components is a computationally intensive task. To overcome this challenge, we propose to implement an IC layer by combining two popular techniques, Batch Normalization and Dropout, in a new manner that we can rigorously prove that Dropout can quadratically reduce the mutual information and linearly reduce the correlation between any pair of neurons with respect to the dropout layer parameter $p$. As demonstrated experimentally, the IC layer consistently outperforms the baseline approaches with more stable training process, faster convergence speed and better convergence limit on CIFAR10/100 and ILSVRC2012 datasets. The implementation of our IC layer makes us rethink the common practices in the design of neural networks. For example, we should not place Batch Normalization before ReLU since the non-negative responses of ReLU will make the weight layer updated in a suboptimal way, and we can achieve better performance by combining Batch Normalization and Dropout together as an IC layer., Comment: Correspondence to:Benben Liao

Noisy labels are ubiquitous in real-world datasets, which poses a challenge for robustly training deep neural networks (DNNs) as DNNs usually have the high capacity to memorize the noisy labels. In this paper, we find that the test accuracy can be quantitatively characterized in terms of the noise ratio in datasets. In particular, the test accuracy is a quadratic function of the noise ratio in the case of symmetric noise, which explains the experimental findings previously published. Based on our analysis, we apply cross-validation to randomly split noisy datasets, which identifies most samples that have correct labels. Then we adopt the Co-teaching strategy which takes full advantage of the identified samples to train DNNs robustly against noisy labels. Compared with extensive state-of-the-art methods, our strategy consistently improves the generalization performance of DNNs under both synthetic and real-world training noise., Comment: Correspondence to: Guangyong Chen

Quantum machine learning has the potential for broad industrial applications, and the development of quantum algorithms for improving the performance of neural networks is of particular interest given the central role they play in machine learning today. In this paper we present quantum algorithms for training and evaluating feedforward neural networks based on the canonical classical feedforward and backpropagation algorithms. Our algorithms rely on an efficient quantum subroutine for approximating the inner products between vectors in a robust way, and on implicitly storing large intermediate values in quantum random access memory for fast retrieval at later stages. The running times of our algorithms can be quadratically faster in the size of the network than their standard classical counterparts since they depend linearly on the number of neurons in the network, as opposed to the number of connections between neurons as in the classical case. This makes our algorithms suited for large-scale, highly-connected networks where the number of edges in the network dominates the classical algorithmic running time. Furthermore, networks trained by our quantum algorithm may have an intrinsic resilience to overfitting, as the algorithm naturally mimics the effects of classical techniques such as drop-out used to regularize networks. Our algorithms can also be used as the basis for new quantum-inspired classical algorithms which have the same dependence on the network dimensions as their quantum counterparts, but with quadratic overhead in other parameters that makes them relatively impractical., Comment: 24 pages, 7 figures Added new figures; restructured manuscript; added discussion on quantum-inspired classical algorithms