MolTC: Towards Molecular Relational Modeling In Language Models

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge repositories and advanced logical inference capabilities, has emerged as a promising way for efficient and effective MRL. Despite their potential, these methods predominantly rely on the textual data, thus not fully harnessing the wealth of structural information inherent in molecular graphs. Moreover, the absence of a unified framework exacerbates the information underutilization, as it hinders the sharing of interaction rationale learned across diverse datasets. To address these challenges, this work proposes a novel LLM-based multi-modal framework for Molecular inTeraction prediction following Chain-of-Thought (CoT) theory, termed MolTC, which can efficiently integrate rich graphical information of molecular pairs. For achieving a unified MRL, MolTC innovatively develops a dynamic parameter-sharing strategy for cross-dataset information exchange, and introduces a Multi-hierarchical CoT principle to refine training paradigm. Our experiments, conducted across twelve varied datasets involving over 4,000,000 molecular pairs, demonstrate the superiority of our method over current GNN and LLM-based baselines. On the top of that, a comprehensive Molecular Interactive Instructions dataset is constructed for the development of biochemical LLM, including our MolTC. Code is available at https://github.com/MangoKiller/MolTC.

Learn to Teach: Improve Sample Efficiency in Teacher-student Learning for Sim-to-Real Transfer

Simulation-to-reality (sim-to-real) transfer is a fundamental problem for robot learning. Domain Randomization, which adds randomization during training, is a powerful technique that effectively addresses the sim-to-real gap. However, the noise in observations makes learning significantly harder. Recently, studies have shown that employing a teacher-student learning paradigm can accelerate training in randomized environments. Learned with privileged information, a teacher agent can instruct the student agent to operate in noisy environments. However, this approach is often not sample efficient as the experience collected by the teacher is discarded completely when training the student, wasting information revealed by the environment. In this work, we extend the teacher-student learning paradigm by proposing a sample efficient learning framework termed Learn to Teach (L2T) that recycles experience collected by the teacher agent. We observe that the dynamics of the environments for both agents remain unchanged, and the state space of the teacher is coupled with the observation space of the student. We show that a single-loop algorithm can train both the teacher and student agents under both Reinforcement Learning and Inverse Reinforcement Learning contexts. We implement variants of our methods, conduct experiments on the MuJoCo benchmark, and apply our methods to the Cassie robot locomotion problem. Extensive experiments show that our method achieves competitive performance while only requiring environmental interaction with the teacher.

Large Language Models for Captioning and Retrieving Remote Sensing Images

Image captioning and cross-modal retrieval are examples of tasks that involve the joint analysis of visual and linguistic information. In connection to remote sensing imagery, these tasks can help non-expert users in extracting relevant Earth observation information for a variety of applications. Still, despite some previous efforts, the development and application of vision and language models to the remote sensing domain have been hindered by the relatively small size of the available datasets and models used in previous studies. In this work, we propose RS-CapRet, a Vision and Language method for remote sensing tasks, in particular image captioning and text-image retrieval. We specifically propose to use a highly capable large decoder language model together with image encoders adapted to remote sensing imagery through contrastive language-image pre-training. To bridge together the image encoder and language decoder, we propose training simple linear layers with examples from combining different remote sensing image captioning datasets, keeping the other parameters frozen. RS-CapRet can then generate descriptions for remote sensing images and retrieve images from textual descriptions, achieving SOTA or competitive performance with existing methods. Qualitative results illustrate that RS-CapRet can effectively leverage the pre-trained large language model to describe remote sensing images, retrieve them based on different types of queries, and also show the ability to process interleaved sequences of images and text in a dialogue manner.

Controllable seismic velocity synthesis using generative diffusion models

Accurate seismic velocity estimations are vital to understanding Earth's subsurface structures, assessing natural resources, and evaluating seismic hazards. Machine learning-based inversion algorithms have shown promising performance in regional (i.e., for exploration) and global velocity estimation, while their effectiveness hinges on access to large and diverse training datasets whose distributions generally cover the target solutions. Additionally, enhancing the precision and reliability of velocity estimation also requires incorporating prior information, e.g., geological classes, well logs, and subsurface structures, but current statistical or neural network-based methods are not flexible enough to handle such multi-modal information. To address both challenges, we propose to use conditional generative diffusion models for seismic velocity synthesis, in which we readily incorporate those priors. This approach enables the generation of seismic velocities that closely match the expected target distribution, offering datasets informed by both expert knowledge and measured data to support training for data-driven geophysical methods. We demonstrate the flexibility and effectiveness of our method through training diffusion models on the OpenFWI dataset under various conditions, including class labels, well logs, reflectivity images, as well as the combination of these priors. The performance of the approach under out-of-distribution conditions further underscores its generalization ability, showcasing its potential to provide tailored priors for velocity inverse problems and create specific training datasets for machine learning-based geophysical applications.

Trustworthy SR: Resolving Ambiguity in Image Super-resolution via Diffusion Models and Human Feedback

Super-resolution (SR) is an ill-posed inverse problem with a large set of feasible solutions that are consistent with a given low-resolution image. Various deterministic algorithms aim to find a single solution that balances fidelity and perceptual quality; however, this trade-off often causes visual artifacts that bring ambiguity in information-centric applications. On the other hand, diffusion models (DMs) excel in generating a diverse set of feasible SR images that span the solution space. The challenge is then how to determine the most likely solution among this set in a trustworthy manner. We observe that quantitative measures, such as PSNR, LPIPS, DISTS, are not reliable indicators to resolve ambiguous cases. To this effect, we propose employing human feedback, where we ask human subjects to select a small number of likely samples and we ensemble the averages of selected samples. This strategy leverages the high-quality image generation capabilities of DMs, while recognizing the importance of obtaining a single trustworthy solution, especially in use cases, such as identification of specific digits or letters, where generating multiple feasible solutions may not lead to a reliable outcome. Experimental results demonstrate that our proposed strategy provides more trustworthy solutions when compared to state-of-the art SR methods.

Goal-Oriented and Semantic Communication in 6G AI-Native Networks: The 6G-GOALS Approach

Recent advances in AI technologies have notably expanded device intelligence, fostering federation and cooperation among distributed AI agents. These advancements impose new requirements on future 6G mobile network architectures. To meet these demands, it is essential to transcend classical boundaries and integrate communication, computation, control, and intelligence. This paper presents the 6G-GOALS approach to goal-oriented and semantic communications for AI-Native 6G Networks. The proposed approach incorporates semantic, pragmatic, and goal-oriented communication into AI-native technologies, aiming to facilitate information exchange between intelligent agents in a more relevant, effective, and timely manner, thereby optimizing bandwidth, latency, energy, and electromagnetic field (EMF) radiation. The focus is on distilling data to its most relevant form and terse representation, aligning with the source's intent or the destination's objectives and context, or serving a specific goal. 6G-GOALS builds on three fundamental pillars: i) AI-enhanced semantic data representation, sensing, compression, and communication, ii) foundational AI reasoning and causal semantic data representation, contextual relevance, and value for goal-oriented effectiveness, and iii) sustainability enabled by more efficient wireless services. Finally, we illustrate two proof-of-concepts implementing semantic, goal-oriented, and pragmatic communication principles in near-future use cases. Our study covers the project's vision, methodologies, and potential impact.

Modeling Balanced Explicit and Implicit Relations with Contrastive Learning for Knowledge Concept Recommendation in MOOCs

The knowledge concept recommendation in Massive Open Online Courses (MOOCs) is a significant issue that has garnered widespread attention. Existing methods primarily rely on the explicit relations between users and knowledge concepts on the MOOC platforms for recommendation. However, there are numerous implicit relations (e.g., shared interests or same knowledge levels between users) generated within the users' learning activities on the MOOC platforms. Existing methods fail to consider these implicit relations, and these relations themselves are difficult to learn and represent, causing poor performance in knowledge concept recommendation and an inability to meet users' personalized needs. To address this issue, we propose a novel framework based on contrastive learning, which can represent and balance the explicit and implicit relations for knowledge concept recommendation in MOOCs (CL-KCRec). Specifically, we first construct a MOOCs heterogeneous information network (HIN) by modeling the data from the MOOC platforms. Then, we utilize a relation-updated graph convolutional network and stacked multi-channel graph neural network to represent the explicit and implicit relations in the HIN, respectively. Considering that the quantity of explicit relations is relatively fewer compared to implicit relations in MOOCs, we propose a contrastive learning with prototypical graph to enhance the representations of both relations to capture their fruitful inherent relational knowledge, which can guide the propagation of students' preferences within the HIN. Based on these enhanced representations, to ensure the balanced contribution of both towards the final recommendation, we propose a dual-head attention mechanism for balanced fusion. Experimental results demonstrate that CL-KCRec outperforms several state-of-the-art baselines on real-world datasets in terms of HR, NDCG and MRR.

LOSS-GAT: Label Propagation and One-Class Semi-Supervised Graph Attention Network for Fake News Detection

In the era of widespread social networks, the rapid dissemination of fake news has emerged as a significant threat, inflicting detrimental consequences across various dimensions of people's lives. Machine learning and deep learning approaches have been extensively employed for identifying fake news. However, a significant challenge in identifying fake news is the limited availability of labeled news datasets. Therefore, the One-Class Learning (OCL) approach, utilizing only a small set of labeled data from the interest class, can be a suitable approach to address this challenge. On the other hand, representing data as a graph enables access to diverse content and structural information, and label propagation methods on graphs can be effective in predicting node labels. In this paper, we adopt a graph-based model for data representation and introduce a semi-supervised and one-class approach for fake news detection, called LOSS-GAT. Initially, we employ a two-step label propagation algorithm, utilizing Graph Neural Networks (GNNs) as an initial classifier to categorize news into two groups: interest (fake) and non-interest (real). Subsequently, we enhance the graph structure using structural augmentation techniques. Ultimately, we predict the final labels for all unlabeled data using a GNN that induces randomness within the local neighborhood of nodes through the aggregation function. We evaluate our proposed method on five common datasets and compare the results against a set of baseline models, including both OCL and binary labeled models. The results demonstrate that LOSS-GAT achieves a notable improvement, surpassing 10%, with the advantage of utilizing only a limited set of labeled fake news. Noteworthy, LOSS-GAT even outperforms binary labeled models.

World Model on Million-Length Video And Language With RingAttention

Current language models fall short in understanding aspects of the world not easily described in words, and struggle with complex, long-form tasks. Video sequences offer valuable temporal information absent in language and static images, making them attractive for joint modeling with language. Such models could develop a understanding of both human textual knowledge and the physical world, enabling broader AI capabilities for assisting humans. However, learning from millions of tokens of video and language sequences poses challenges due to memory constraints, computational complexity, and limited datasets. To address these challenges, we curate a large dataset of diverse videos and books, utilize the RingAttention technique to scalably train on long sequences, and gradually increase context size from 4K to 1M tokens. This paper makes the following contributions: (a) Largest context size neural network: We train one of the largest context size transformers on long video and language sequences, setting new benchmarks in difficult retrieval tasks and long video understanding. (b) Solutions for overcoming vision-language training challenges, including using masked sequence packing for mixing different sequence lengths, loss weighting to balance language and vision, and model-generated QA dataset for long sequence chat. (c) A highly-optimized implementation with RingAttention, masked sequence packing, and other key features for training on millions-length multimodal sequences. (d) Fully open-sourced a family of 7B parameter models capable of processing long text documents (LWM-Text, LWM-Text-Chat) and videos (LWM, LWM-Chat) of over 1M tokens. This work paves the way for training on massive datasets of long video and language to develop understanding of both human knowledge and the multimodal world, and broader capabilities.

Optimistic Thompson Sampling for No-Regret Learning in Unknown Games

Many real-world problems involving multiple decision-makers can be modeled as an unknown game characterized by partial observations. Addressing the challenges posed by partial information and the curse of multi-agency, we developed Thompson sampling-type algorithms, leveraging information about opponent's action and reward structures. Our approach significantly reduces experimental budgets, achieving a more than tenfold reduction compared to baseline algorithms in practical applications like traffic routing and radar sensing. We demonstrate that, under certain assumptions about the reward structure, the regret bound exhibits merely a logarithmic dependence on the total action space size, effectively mitigating the curse of multi-agency. Additionally, this research introduces the Optimism-then-NoRegret framework, a novel contribution that integrates both our proposed methodologies and existing algorithms in the field.