Daily Papers

Inference-time control steers a pretrained generative model towards a target distribution without retraining. We study tilted targets π_0propto G_0,p_0, where p_0 is the sampler output distribution and G_0 is an evaluable reweighting function. Existing approaches rely on sequential annealing with sequential Monte Carlo (SMC) or parallel annealing with replica exchange (RE). Sequential control is exact but needs large particle populations, whereas no exact parallel control method exists: existing RE corrections approximate an intractable time reversal and are biased. We propose Exact Non-equilibrium COntrol with Replica Exchange (ENCORE), the first exact parallel control method. Each replica stores its generation trajectory, so the upward move is a truncation and the intractable time reversal is never simulated. We prove target invariance and show that the resulting dynamics are those of non-equilibrium replica exchange with the exact time reversal as forward proposal. Under regularity conditions, our diffusion analysis shows that both sequential and parallel control become unstable under refinement of the time discretisation without guidance, whereas guided proposals remain stable and yield diagnostics for tuning the schedule and the computational budget. Across synthetic targets, Boltzmann sampling of biomolecules, and image generation, ENCORE achieves competitive accuracy and diversity, remains robust to sampler perturbations, and applies to distilled samplers where existing RE corrections are unavailable.

We developed a multiscale approach (MultiSCAAL) that integrates the potential of mean force (PMF) obtained from all-atomistic molecular dynamics simulations with a knowledge-based energy function for coarse-grained molecular simulations in better exploring the energy landscape of a small protein under chemical interference such as chemical denaturation. An excessive amount of water molecules in all-atomistic molecular dynamics simulations often negatively impacts the sampling efficiency of some advanced sampling techniques such as the replica exchange method and it makes the investigation of chemical interferences on protein dynamics difficult. Thus, there is a need to develop an effective strategy that focuses on sampling structural changes in protein conformations rather than solvent molecule fluctuations. In this work, we address this issue by devising a multiscale simulation scheme (MultiSCAAL) that bridges the gap between all-atomistic molecular dynamics simulation and coarse-grained molecular simulation. The two key features of this scheme are the Boltzmann inversion and a protein atomistic reconstruction method we previously developed (SCAAL). Using MultiSCAAL, we were able to enhance the sampling efficiency of proteins solvated by explicit water molecules. Our method has been tested on the folding energy landscape of a small protein Trp-cage with explicit solvent under 8M urea using both the all-atomistic replica exchange molecular dynamics (AA-REMD) and MultiSCAAL. We compared computational analyses on ensemble conformations of Trp-cage with its available experimental NOE distances. The analysis demonstrated that conformations explored by MultiSCAAL better agree with the ones probed in the experiments because it can effectively capture the changes in side chain orientations that can flip out of the hydrophobic pocket in the presence of urea and water molecules.

Mixture-of-Experts (MoE) has become a key architecture for scaling large language models (LLMs), yet its dynamic routing causes severe load imbalance in expert-parallel training. Existing dynamic-replica methods copy hot experts onto idle ranks to share computation, but they optimize load balance alone and ignore the cost of moving expert weights across a multi-node topology, so the resulting cross-node communication can outweigh the balancing gain and inflate training cost. We present TAOT, a topology-aware optimal transport method for dynamic expert-replica placement. TAOT models the overload on hot ranks and the spare capacity on lightly loaded ranks as a balanced entropy-regularized optimal transport problem with a communication-cost matrix, solves it with Sinkhorn-Knopp iterations to produce rank-level flow hints, and combines integer replica matching with token assignment into an executable schedule. At the system level, it overlaps guest-weight transfer with home-expert computation to hide the communication overhead. Experiments show TAOT achieves a 1.43x end-to-end MoE training speedup, reaches balance quality competitive with or better than existing state-of-the-art methods, and attains the lowest weighted expert-communication cost across all configurations, with up to a 74% reduction.

The replicability of papers is a cornerstone of scientific knowledge, ensuring the reliability of existing results and providing a base for further experiments. The act of replication typically illuminates details that were previously underspecified, and thus requires similar hypothesis-driven exploration to open-ended research. In this work, we develop Replica, a scalable task space for paper replication. To provide reward signal, we introduce an auto-generated rubric-based judge that has low noise and agrees with human assessment of replication quality. We post-train Faraday, a 27B-parameter "AI Scientist" agent that leverages coding agents as tools, surpassing the performance of Claude Opus 4.8 and GPT-5.5 on held-out replication tasks. Qualitative analysis of individual rollouts reveals that Faraday adopts a more scientifically-principled approach. We believe that our results provide a stepping stone towards AI agents capable of long-horizon scientific innovation without requiring complex harnesses.

The literature has witnessed an emerging interest in AI agents for automated assessment of scientific papers. Existing benchmarks focus primarily on the computational aspect of this task, testing agents' ability to reproduce or replicate research outcomes when having access to the code and data. This setting, while foundational, (1) fails to capture the inconsistent availability of new data for replication as opposed to reproduction, and (2) lacks ground-truth diversity by focusing only on reproducible papers, thereby failing to evaluate an agent's ability to identify non-replicable research. Furthermore, most benchmarks only evaluate outcomes rather than the replication process. In response, we introduce ReplicatorBench, an end-to-end benchmark, including human-verified replicable and non-replicable research claims in social and behavioral sciences for evaluating AI agents in research replication across three stages: (1) extraction and retrieval of replication data; (2) design and execution of computational experiments; and (3) interpretation of results, allowing a test of AI agents' capability to mimic the activities of human replicators in real world. To set a baseline of AI agents' capability, we develop ReplicatorAgent, an agentic framework equipped with necessary tools, like web search and iterative interaction with sandboxed environments, to accomplish tasks in ReplicatorBench. We evaluate ReplicatorAgent across four underlying large language models (LLMs), as well as different design choices of programming language and levels of code access. Our findings reveal that while current LLM agents are capable of effectively designing and executing computational experiments, they struggle with retrieving resources, such as new data, necessary to replicate a claim. All code and data are publicly available at https://github.com/CenterForOpenScience/llm-benchmarking.

The Sherrington-Kirkpatrick spin-glass model used the replica symmetry method to find the phase transition of the system. In 1979-1980, Parisi proposed a solution based on replica symmetry breaking (RSB), which allowed him to identify the underlying phases of complex systems such as spin-glasses. Regardless of the method used for detection, the intrinsic phase of a system exists whether or not replicas are considered. We introduce a single replica method of spin-glass phase detection using the field's variation experienced by each spin in a system configuration. This method focuses on a single replica with quenched random couplings. Each spin inevitably observes a different field from the others. Our results show that the mean and variance of fields named "Spontaneous Configurational Field" experienced by spins are suitable indicators to explore different ferromagnetic, paramagnetic, and mixed phases. To classify different phases of the system with defined indicators we have developed an algorithm based on machine learning to analyze the desired samples.

We introduce Replica, a dataset of 18 highly photo-realistic 3D indoor scene reconstructions at room and building scale. Each scene consists of a dense mesh, high-resolution high-dynamic-range (HDR) textures, per-primitive semantic class and instance information, and planar mirror and glass reflectors. The goal of Replica is to enable machine learning (ML) research that relies on visually, geometrically, and semantically realistic generative models of the world - for instance, egocentric computer vision, semantic segmentation in 2D and 3D, geometric inference, and the development of embodied agents (virtual robots) performing navigation, instruction following, and question answering. Due to the high level of realism of the renderings from Replica, there is hope that ML systems trained on Replica may transfer directly to real world image and video data. Together with the data, we are releasing a minimal C++ SDK as a starting point for working with the Replica dataset. In addition, Replica is `Habitat-compatible', i.e. can be natively used with AI Habitat for training and testing embodied agents.