Coarse-grained(CG) molecular dynamics simulations offer computational efficiency for exploring protein conformational ensembles and thermodynamic properties. Though coarse representations enable large-scale simulations across extended temporal and spatial ranges, the sacrifice of atomic-level details limits their utility in tasks such as ligand docking and protein-protein interaction prediction. Backmapping, the process of reconstructing all-atom structures from coarsegrained representations, is crucial for recovering these fine details. While recent machine learning methods have made strides in protein structure generation, challenges persist in reconstructing diverse atomistic conformations that maintain geometric accuracy and chemical validity. In this paper, we present Latent Diffusion Backmapping (LDB), a novel approach leveraging denoising diffusion within latent space to address these challenges. By combining discrete latent encoding with diffusion, LDB bypasses the need for equivariant and internal coordinate manipulation, significantly simplifying the training and sampling processes as well as facilitating better and wider exploration in configuration space. We evaluate LDB's state-of-the-art performance on three distinct protein datasets, demonstrating its ability to efficiently reconstruct structures with high structural accuracy and chemical validity. Moreover, LDB shows exceptional versatility in capturing diverse protein ensembles, highlighting its capability to explore intricate conformational spaces. Coarse-Grained Molecular Dynamics (CG-MD) simulation has become an indispensable tool in computational biology for simulating large biomolecular systems (Das & Baker, 2008; Liwo et al., 2014; Kmiecik et al., 2016; Souza et al., 2021; Majewski et al., 2023; Arts et al., 2023). Through grouping atoms into super-atoms or beads, CG models significantly decrease computational requirements and allow the observation of long-time processes such as folding, aggregation, and selfassembly (Lequieu et al., 2019; Shmilovich et al., 2020; Mohr et al., 2022). However, CG representations inherently sacrifice atomistic details of protein structures, limiting their application to a bunch of important downstream tasks in drug discovery, such as molecular recognition, signaling pathways deciphering, and allosteric sites prediction (Badaczewska-Dawid et al., 2020; Vickery & Stansfeld, 2021; Zambaldi et al., 2024).

Deep learning methods have been considered promising for accelerating molecular screening in drug discovery and material design. Due to the limited availability of labelled data, various self-supervised molecular pre-training methods have been presented. While many existing methods utilize common pre-training tasks in computer vision (CV) and natural language processing (NLP), they often overlook the fundamental physical principles governing molecules. In contrast, applying denoising in pre-training can be interpreted as an equivalent force learning, but the limited noise distribution introduces bias into the molecular distribution. To address this issue, we introduce a molecular pre-training framework called fractional denoising (Frad), which decouples noise design from the constraints imposed by force learning equivalence. In this way, the noise becomes customizable, allowing for incorporating chemical priors to significantly improve molecular distribution modeling. Experiments demonstrate that our framework consistently outperforms existing methods, establishing state-of-the-art results across force prediction, quantum chemical properties, and binding affinity tasks. The refined noise design enhances force accuracy and sampling coverage, which contribute to the creation of physically consistent molecular representations, ultimately leading to superior predictive performance.

Compressing lengthy context is a critical but technically challenging problem. In this paper, we propose a new method called UltraGist, which is distinguished for its high-quality compression of lengthy context due to the innovative design of the compression and learning algorithm. UltraGist brings forth the following important benefits. Firstly, it notably contributes to the flexibility of compression, as it can be effectively learned to support a broad range of context lengths and compression ratios. Secondly, it helps to produce fine-grained compression for the lengthy context, where each small segment of the context is progressively processed on top of a tailored cross-attention mechanism. Thirdly, it makes the training process sample-efficient and thus maximizes the use of training data. Finally, it facilitates the efficient running of compression for dynamic context, as the compression result can be progressively generated and hence incrementally updated. UltraGist is evaluated on a wide variety of tasks associated with lengthy context, such as document QA and summarization, few-shot learning, multi-session conversation, et al. Whilst the existing methods fail to handle these challenging scenarios, our approach is able to preserve a near-lossless compression performance throughout all the evaluations.

We extend the context length of Llama-3-8B-Instruct from 8K to 80K via QLoRA fine-tuning. The entire training cycle is super efficient, which takes 8 hours on one 8xA800 (80G) GPU machine. The resulted model exhibits superior performances across a broad range of evaluation tasks, such as NIHS, topic retrieval, and long-context language understanding; meanwhile, it also well preserves the original capability over short contexts. The dramatic context extension is mainly attributed to merely 3.5K synthetic training samples generated by GPT-4 , which indicates the LLMs' inherent (yet largely underestimated) potential to extend its original context length. In fact, the context length could be extended far beyond 80K with more computation resources. Therefore, the team will publicly release the entire resources (including data, model, data generation pipeline, training code) so as to facilitate the future research from the community: \url{https://github.com/FlagOpen/FlagEmbedding}.

Deep learning has made significant progress in protein structure prediction, advancing the development of computational biology. However, despite the high accuracy achieved in predicting single-chain structures, a significant number of large homo-oligomeric assemblies exhibit internal symmetry, posing a major challenge in structure determination. The performances of existing deep learning methods are limited since the symmetrical protein assembly usually has a long sequence, making structural computation infeasible. In addition, multiple identical subunits in symmetrical protein complex cause the issue of supervision ambiguity in label assignment, requiring a consistent structure modeling for the training. To tackle these problems, we propose a protein folding framework called SGNet to model protein-protein interactions in symmetrical assemblies. SGNet conducts feature extraction on a single subunit and generates the whole assembly using our proposed symmetry module, which largely mitigates computational problems caused by sequence length. Thanks to the elaborate design of modeling symmetry consistently, we can model all global symmetry types in quaternary protein structure prediction. Extensive experimental results on a benchmark of symmetrical protein complexes further demonstrate the effectiveness of our method.

As transformer-based language models are trained on increasingly large datasets and with vast numbers of parameters, finding more efficient alternatives to the standard Transformer has become very valuable. While many efficient Transformers and Transformer alternatives have been proposed, none provide theoretical guarantees that they are a suitable replacement for the standard Transformer. This makes it challenging to identify when to use a specific model and what directions to prioritize for further investigation. In this paper, we aim to understand the capabilities and limitations of efficient Transformers, specifically the Sparse Transformer and the Linear Transformer. We focus on their reasoning capability as exhibited by Chain-of-Thought (CoT) prompts and follow previous works to model them as Dynamic Programming (DP) problems. Our results show that while these models are expressive enough to solve general DP tasks, contrary to expectations, they require a model size that scales with the problem size. Nonetheless, we identify a class of DP problems for which these models can be more efficient than the standard Transformer. We confirm our theoretical results through experiments on representative DP tasks, adding to the understanding of efficient Transformers' practical strengths and weaknesses.

The utilization of long contexts poses a big challenge for LLMs due to their limited context window size. Although the context window can be extended through fine-tuning, it will result in a considerable cost at both training and inference time, and exert an unfavorable impact to the LLM's original capabilities. In this work, we propose a new method called Activation Beacon, which condenses LLM's raw activations into compact forms such that the LLM can perceive a longer context with a limited context window. Activation Beacon is introduced as a plug-in module, which fully preserves the LLM's original capability in short contexts. It works with the sliding window to streamingly process the long context, which leads to a competitive memory and time efficiency in both training and inference. Activation Beacon is trained with short-sequence data of diversified condensing ratios. Thanks to such a treatment, it can be effectively learned to support different context lengths with a small training cost. Our experiment verifies Activation Beacon's effectiveness of context extension: it can remarkably accomplish high-quality extension of Llama-2-7B's context by $\times100$ times (from 4K to 400K); meanwhile, it can also achieve superior performances across a variety of long-context language modeling and understanding tasks. The source code and model checkpoint are available at \url{https://github.com/FlagOpen/FlagEmbedding}.

Designing expressive Graph Neural Networks (GNNs) is a fundamental topic in the graph learning community. So far, GNN expressiveness has been primarily assessed via the Weisfeiler-Lehman (WL) hierarchy. However, such an expressivity measure has notable limitations: it is inherently coarse, qualitative, and may not well reflect practical requirements (e.g., the ability to encode substructures). In this paper, we introduce a unified framework for quantitatively studying the expressiveness of GNN architectures, addressing all the above limitations. Specifically, we identify a fundamental expressivity measure termed homomorphism expressivity, which quantifies the ability of GNN models to count graphs under homomorphism. Homomorphism expressivity offers a complete and practical assessment tool: the completeness enables direct expressivity comparisons between GNN models, while the practicality allows for understanding concrete GNN abilities such as subgraph counting. By examining four classes of prominent GNNs as case studies, we derive simple, unified, and elegant descriptions of their homomorphism expressivity for both invariant and equivariant settings. Our results provide novel insights into a series of previous work, unify the landscape of different subareas in the community, and settle several open questions. Empirically, extensive experiments on both synthetic and real-world tasks verify our theory, showing that the practical performance of GNN models aligns well with the proposed metric.

In this paper, the circle formation control problem is addressed for a group of cooperative underactuated fish-like robots involving unknown nonlinear dynamics and disturbances. Based on the reinforcement learning and cognitive consistency theory, we propose a decentralized controller without the knowledge of the dynamics of the fish-like robots. The proposed controller can be transferred from simulation to reality. It is only trained in our established simulation environment, and the trained controller can be deployed to real robots without any manual tuning. Simulation results confirm that the proposed model-free robust formation control method is scalable with respect to the group size of the robots and outperforms other representative RL algorithms. Several experiments in the real world verify the effectiveness of our RL-based approach for circle formation control.

A fundamental issue in reinforcement learning algorithms is the balance between exploration of the environment and exploitation of information already obtained by the agent. Especially, exploration has played a critical role for both efficiency and efficacy of the learning process. However, Existing works for exploration involve task-agnostic design, that is performing well in one environment, but be ill-suited to another. To the purpose of learning an effective and efficient exploration policy in an automated manner. We formalized a feasible metric for measuring the utility of exploration based on counterfactual ideology. Based on that, We proposed an end-to-end algorithm to learn exploration policy by meta-learning. We demonstrate that our method achieves good results compared to previous works in the high-dimensional control tasks in MuJoCo simulator.