United States

Molecular design inherently involves the optimization of multiple conflicting objectives, such as enhancing bio-activity and ensuring synthesizability. Evaluating these objectives often requires resource-intensive computations or physical experiments. Current molecular design methodologies typically approximate the Pareto set using a limited number of molecules. In this paper, we present an innovative approach, called Multi-Objective Molecular Design through Learning Latent Pareto Set (MLPS). MLPS initially utilizes an encoder-decoder model to seamlessly transform the discrete chemical space into a continuous latent space. We then employ local Bayesian optimization models to efficiently search for local optimal solutions (i.e., molecules) within predefined trust regions. Using surrogate objective values derived from these local models, we train a global Pareto set learning model to understand the mapping between direction vectors (called “preferences”) in the objective space and the entire Pareto set in the continuous latent space. Both the global Pareto set learning model and local Bayesian optimization models collaborate to discover high-quality solutions and adapt the trust regions dynamically. Our work is an effective endeavor towards learning the Pareto set for multi-objective molecular design, providing decision-makers with the capability to fine-tune their preferences and thoroughly explore the Pareto set. Experimental results demonstrate that MLPS achieves state-of-the-art performance across various multi-objective scenarios, encompassing diverse objective types and varying numbers of objectives. The effectiveness of MLPS was further validated through real-world challenges in discovering antifungal peptides with low toxicity and high activity.

AAAI 2025

Multi-Objective Molecular Design Through Learning Latent Pareto Set

applications

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

AAAI 2024

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

poster

We are pleased to announce the Thirty-Ninth AAAI Conference on Artificial Intelligence (AAAI-25), which will be held in Philadelphia, Pennsylvania at the Pennsylvania Convention Center from February 25 to March 4, 2025.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-25 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

### [Invited Speakers](https://aaai.org/conference/aaai/aaai-25/aaai-25-invited-speakers/)

Register [here](https://aaai.org/conference/aaai/aaai-25/registration/)

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-25 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.



Continual Learning (CL) for malware classification tackles the rapidly evolving nature of malware threats and the frequent emergence of new types. Generative Replay (GR)-based CL systems utilize a generative model to produce synthetic versions of past data, which are then combined with new data to retrain the primary model. Traditional machine learning techniques in this domain often struggle with catastrophic forgetting, where a model's performance on old data degrades over time.

In this paper, we introduce a GR-based CL system that employs Generative Adversarial Networks (GANs) with feature matching loss to generate high-quality malware samples. Additionally, we implement innovative selection schemes for replay samples based on the model’s hidden representations.

Our comprehensive evaluation across Windows and Android malware datasets in a class-incremental learning scenario -- where new classes are introduced continuously over multiple tasks -- demonstrates substantial performance improvements over previous methods. For example, our system achieves an average accuracy of 55\% on Windows malware samples, significantly outperforming other GR-based models by 28\%. This study provides practical insights for advancing GR-based malware classification systems.

MalCL: Leveraging GAN-Based Generative Replay to Combat Catastrophic Forgetting in Malware Classification

The learnware paradigm aims to establish a market of numerous pre-trained machine learning models, enabling users to reuse existing helpful models for their tasks instead of starting from scratch. Each learnware in the market is a well-established model submitted by its developer, associated with a specification generated by the learnware market. The specification characterizes the specialty of the corresponding model, enabling it to be identified accurately for new task requirements. Existing specification generation methods are mostly based on the Reduced Kernel Mean Embedding (RKME) technique, which seeks a reduced set in the Reproducing Kernel Hilbert Space (RKHS) determined by the kernel function that approximates the feature distribution of the training data to generate the specification. However, such RKME-based specification methods solely utilize the feature information while leave the label information, which is capable of providing rich semantic characterization, untouched. Furthermore, the quality of the generated specification heavily relies on the choice of the kernels, which makes it prohibitive to adapt to all real-world scenarios. In this paper, to overcome the above limitations, we propose a novel specification approach named Lane, i.e., Label-Aware Neural Embedding. In Lane, the neural embedding space is utilized to replace the RKHS, effectively circumventing the step of kernel selection and thereby addressing the dependency on kernels in existing RKME-based specification methods. More importantly, Lane uses the label information as additional supervision to enhance the generation process, resulting in specifications of superior quality. Extensive experiments demonstrate the effectiveness and superiority of the proposed Lane approach in the learnware paradigm.

Learnware Specification via Label-Aware Neural Embedding

Lately, deep generative models have achieved excellent results after learning pre-defined and static data distribution. Meanwhile, their performance on continual learning suffers from degeneration, caused by catastrophic forgetting. In this paper, we study unsupervised generative modelling in a more realistic continual learning scenario in which the class and task information are absent during both training and inference learning phases. We address the challenges raised by this configuration by proposing a novel memory management approach, derived from a biological perspective that the brain can quickly remember temporary information while gradually preserving essential information whenever necessary. To implement this goal, the proposed memory approach consists of a temporary memory system, which stores given data examples while a dynamic expansion memory system would gradually preserve those samples that are crucial for long-term memorization. A novel memory expansion mechanism is then proposed, by employing optimal transport distances between the statistics of memorized samples and each newly seen datum. The optimal transport mechanism is represented by a memory expansion signal by means of the Sinkhorn scaling algorithm, which preserves a diversity of samples using a compact memory capacity. The memory approach does not require to interact with the model's training process and can be optimized independently in both supervised and unsupervised learning without any modifications. Moreover, we propose a novel dynamic model expansion mechanism to automatically increase the model's capacity whenever necessary, which can deal with infinite data streams and further improve the model's performance. Experimental results show that the proposed approach achieves state-of-the-art performance in both supervised and unsupervised learning.

Continual Unsupervised Generative Modelling via Online Optimal Transport

Effective performance in vision-language tasks is fundamentally dependent on strong multimodal alignment. The CoCa model marks notable progress in this area by combining contrastive learning with image captioning into a single framework. However, its reliance on global representations and the one-way flow of information from images to text limits its capacity to accurately reconstruct visual content from textual descriptions. To address these limitations, we propose BiMAC, a novel framework that enables bidirectional interactions between images and text at both global and local levels. Our model includes a text-driven visual reconstruction (TDVR) component that not only reconstructs visual content but also uses visual cues to generate corresponding textual descriptions. This bidirectional mechanism improves the integration of visual and textual data. We also implement a text-region alignment to select relevant image patches for interaction, effectively avoiding information clutter and ensuring precise mappings between images and text. BiMAC demonstrates superior performance across image-text understanding tasks, including retrieval, captioning, and classification.

BiMAC: Bidirectional Multimodal Alignment in Contrastive Learning

Sharpness-Aware Minimization (SAM) has emerged as a promising approach for effectively reducing the generalization error. However, SAM incurs twice the computational cost compared to base optimizer (e.g., SGD). We propose Asymptotic Unbiased Sampling with respect to iterations to accelerate SAM (AUSAM), which maintains the model's generalization capacity while significantly enhancing computational efficiency. Concretely, we probabilistically sample a subset of data points beneficial for SAM optimization based on a theoretically guaranteed criterion, i.e., the Gradient Norm of each Sample (GNS). We further approximate the GNS by the difference in loss values before and after perturbation in SAM. As a plug-and-play, architecture-agnostic method, our approach consistently accelerates SAM across a range of tasks and networks, i.e., classification, human pose estimation and network quantization. On CIFAR10/100 and Tiny-ImageNet, AUSAM achieves results comparable to SAM while providing a speedup of over 70\%. Compared to recent dynamic data pruning methods, AUSAM is better suited for SAM and excels in maintaining performance. Additionally, AUSAM accelerates optimization in human pose estimation and model quantization without sacrificing performance, demonstrating its broad practicality.

Asymptotic Unbiased Sample Sampling to Speed Up Sharpness-Aware Minimization

Concept drift, characterized by unpredictable changes in data distribution over time, poses significant challenges to machine
learning models in streaming data scenarios. 
Although error rate-based concept drift detectors are widely used, 
they often fail to identify drift in the early stages when the data distribution changes but error rates remain constant.
This paper introduces the Prediction Uncertainty Index (PU-index),
derived from the prediction uncertainty of the classifier, as a
superior alternative to the error rate for drift detection. Our
theoretical analysis demonstrates that:
(1) The PU-index can detect drift even when error rates remain stable.
(2) Any change in the error rate will lead to a corresponding change in the PU-index.
These properties make the PU-index a more sensitive and robust indicator for drift detection compared to existing methods.
We also propose a PU-index-based Drift Detector (PUDD) that employs a novel Adaptive PU-index Bucketing algorithm for detecting drift.
Empirical evaluations on both synthetic and real-world datasets demonstrate PUDD’s efficacy in detecting drift in structured and image data.

Early Concept Drift Detection via Prediction Uncertainty

We study cascades in social networks with the independent cascade (IC) model and the Susceptible-Infected-recovered (SIR) model. The well-studied IC model fails to capture the feature of node recovery, and the SIR model is a variant of the IC model with the node recovery feature. In the SIR model, by computing the probability that a node successfully infects another before its recovery and viewing this probability as the corresponding IC parameter, an equivalence between the two models is established, except that the events of the infections along different out-going edges of a node become dependent in the SIR model, whereas these events are independent in the IC model. In this paper, we thoroughly compare the two models and examine the effect of this extra dependency in the SIR model. By a carefully designed coupling argument, we show that the seeds in the IC model have a stronger influence spread than their counterparts in the SIR model, and sometimes it can be significantly stronger. Specifically, we prove that, given the same network, the same seed sets, and the parameters of the two models being set based on the above-mentioned equivalence, the expected number of infected nodes at the end of the cascade for the IC model is weakly larger than that for the SIR model, and there are instances where this dominance is significant.

We also study the influence maximization problem (the optimization problem of selecting a set of nodes as initial seeds in a social network to maximize their influence) with the SIR model. We show that the above-mentioned difference in the two models yields different seed-selection strategies, which motivates the design of influence maximization algorithms specifically for the SIR model. We design efficient approximation algorithms with theoretical guarantees by adapting the reverse-reachable-set-based algorithms, commonly used for the IC model, to the SIR model.

A Thorough Comparison Between Independent Cascade and Susceptible-Infected-Recovered Models

The use of neural differential equation models in machine learning applications has gained significant traction in recent years. In particular, fractional differential equations (FDEs) have emerged as a powerful tool for capturing complex dynamics in various domains. While existing models have primarily focused on constant-order fractional derivatives, variable-order fractional operators offer a more flexible and expressive framework for modeling complex memory patterns. In this work, we introduce the Neural Variable-Order Fractional Differential Equation network (NvoFDE), a novel neural network framework that integrates variable-order fractional derivatives with learnable neural networks. Our framework allows for the modeling of adaptive derivative orders dependent on hidden features, capturing more complex feature-updating dynamics and providing enhanced flexibility. We conduct extensive experiments across multiple graph datasets to validate the effectiveness of our approach. Our results demonstrate that NvoFDE outperforms traditional constant-order fractional and integer models across a range of tasks, showcasing its superior adaptability and performance.

Neural Variable-Order Fractional Differential Equation Networks

This work presents a novel systematic methodology to analyse the capabilities and limitations of Large Language Models (LLMs) with feedback from a formal inference engine, on logic theory induction. The analysis is complexity-graded w.r.t. rule dependency structure, allowing quantification of specific inference challenges on LLM performance.
Integrating LLMs with formal methods is a promising frontier in the Natural Language Processing field, as an important avenue for improving model inference control and explainability. In particular, inductive learning over complex sets of facts and rules, poses unique challenges for current autoregressive models, as they lack explicit symbolic grounding. While they can be complemented by formal systems, the properties delivered by LLMs regarding inductive learning, are not well understood and quantified.
Empirical results indicate that the largest LLMs can achieve competitive results against a SOTA Inductive Logic Programming (ILP) system baseline, but also that tracking long predicate relationship chains is a more difficult obstacle than theory complexity for the LLMs.

Inductive Learning of Logical Theories with LLMs: A Expressivity-graded Analysis

The Traveling Tournament Problem (TTP-$k$) is a well-known benchmark problem in tournament timetabling. It involves designing a feasible double round-robin tournament for a sports league of $n$ teams under several feasibility requirements, while minimizing the total traveling costs of the teams. The parameter $k$ requires that in the tournament at most $k$ consecutive home games or away games for each team are allowed. TTP-$k$ with a small $k$, especially for $k=2,3$ and $4$, have been extensively studied in the literature. In this paper, we focus on TTP-4 and design an efficient algorithm for it based on minimum weight matching. In theory, we prove that our algorithm has an approximation ratio of $1.625+\varepsilon$ for any constant $\varepsilon>0$, improving the best-known approximation ratio of $1.7+\varepsilon$. In practice, our experimental results indicate an average improvement of $6.65$% over the best-known solutions on $9$ benchmark instances.

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MalCL: Leveraging GAN-Based Generative Replay to Combat Catastrophic Forgetting in Malware Classification

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MalCL: Leveraging GAN-Based Generative Replay to Combat Catastrophic Forgetting in Malware Classification

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