14 accepted papers
Agentic reinforcement learning (ARL) has rapidly gained attention as a promising paradigm for training agents to solve complex, multi-step interactive tasks. In this paper, we first propose $\textbf{ARLArena}$, a fair and systematic analysis framework that encompasses a broad spectrum of ARL algorit…
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by perf…
We introduce MMAR, a new benchmark designed to evaluate the deep reasoning capabilities of Audio-Language Models (ALMs) across massive multi-disciplinary tasks. MMAR comprises 1,000 meticulously curated audio-question-answer triplets, collected from real-world internet videos and refined through ite…
Recent advancements highlight the potential of end-to-end real-time spoken dialogue systems, showcasing their low latency and high quality. In this paper, we introduce SLAM-Omni, a timbre-controllable, end-to-end voice interaction system with single-stage training. SLAM-Omni achieves zero-shot timbr…
Molecular representation learning has emerged as a promising approach for modeling molecules with deep learning in chemistry and beyond. While 3D geometric models effectively capture molecular structure, they typically process single static conformers, overlooking the inherent flexibility and dynami…
Developing effective biomedical retrieval models is important for excelling at knowledge-intensive biomedical tasks but still challenging due to the lack of sufficient publicly annotated biomedical data and computational resources. We present BMRetriever, a series of dense retrievers for enhancing b…
Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often…
Most existing Large Language Model (LLM) benchmarks on scientific problem reasoning focus on problems grounded in high-school subjects and are confined to elementary algebraic operations. To systematically examine the reasoning capabilities required for solving complex scientific problems, we introd…
Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs) from scratch often requires abundant labeled molecules, which…
Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard…
We introduce M$^2$Hub, a toolkit for advancing machine learning in materials discovery. Machine learning has achieved remarkable progress in modeling molecular structures, especially biomolecules for drug discovery. However, the development of machine learning approaches for modeling materials struc…
Training deep neural networks (DNNs) with limited supervision has been a popular research topic as it can significantly alleviate the annotation burden. Self-training has been successfully applied in semi-supervised learning tasks, but one drawback of self-training is that it is vulnerable to the la…
Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality…
Graph Contrastive Learning (GCL) establishes a new paradigm for learning graph representations without human annotations. Although remarkable progress has been witnessed recently, the success behind GCL is still left somewhat mysterious. In this work, we first identify several critical design consid…