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18,068 papers
Most machine-learning interatomic potentials (MLIPs) are trained on gas-phase data, which limits their use for chemistry in solution. Here, we introduce AnySolv, a transferable implicit solvation potential that provides solvent-dependent energy and force corrections to existing gas-phase potentials without retraining t...
Soft tokens have so far been used to replace discrete chain-of-thought in latent reasoning methods. These approaches typically require multi-stage training and, in some cases, auxiliary modules, yet they still underperform supervised fine-tuning (SFT) ontriples. In this paper, we ask whether soft tokens can be used to...
Designing synthesizable materials with targeted properties remains one of the central objectives in materials sciences. Ionic liquids (ILs) are well suited to this goal due to their "tunability", where physical and chemical properties can be precisely customized by modifying their molecular structure, specifically by v...
We develop a novel generalization of McDiarmid's concentration inequality and use it to obtain a uniform law of large numbers result and error bounds on stochastic optimization problems which simultaneously incorporate two key features: 1) They capture the benefit of training sample reuse in algorithms that also employ...
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Decoding visual stimuli from the spiking activity of retinal ganglion cells (RGCs) informs both our understanding of the retinal code and the design of visual prostheses. Natural vision is dynamic, yet state-of-the-art decoders mostly reconstruct single frames with artificial neural networks that process dense, continu...
Variational inference is a flexible tool for modeling experimental data and has proven useful in crystallography. Pathwise gradient estimators provide low-variance gradients for reparameterized variational inference, but are not readily available for some distributions central to crystallography. This work derives and...
Bayesian predictive regions account for parameter uncertainty but can be poorly calibrated under model misspecification, even with expensive full MCMC. Cheaper approximations such as variational inference reduce the cost but often yield less accurate predictive distributions. We propose SCOPE (Score-guided Conformal Po...
Existing interpretability tools do not test whether a representation keeps the same content when only the phrasing changes. We treat each paraphrase pair as a local witness that two activations should agree and build a cellular sheaf over the paraphrase graph; its Laplacian $L_\mathcal{F}$ answers the question on a fro...
Local learning reduces cross-layer training dependencies, but an efficient accelerator must still retain operands, accumulate gradients, and select quantization scales. We present an FPGA system that trains a CNN and its regional auxiliary classifiers using a shared integer matrix engine. Compact errors are expanded on...
We study in-context binary classification in a simple attention model trained to minimise a logistic loss. Each prompt has a latent logistic teacher, and the learner must infer its direction from Bernoulli-labeled context examples. We derive an asymptotic prediction for the test logit in a high-dimensional regime with...
Shapley-based measures are widely used for measuring variable importance in statistics and machine learning. However, these measures have a serious issue--a nonactive variable can get a positive importance measure when it is correlated with an active variable. Herin et al. recently proposed a measure called proportiona...
Tool-using LLM agents are increasingly used to automate workflows governed by procedural manuals, such as company rules for booking travel or procuring hardware. These manuals are written in natural language for humans and describe general requirements over such complex workflows. Ensuring compliance of LLM agents with...
The new approach, known as FLEX, could lead to more intuitive, interactive household and assistive robots.
By learning how matter moves, the WorldParticle system could assist with developing soft robots, medicines, and more.
A machine-learning approach called CheMeleon provides a practical way to develop new drugs or other molecules with much less detailed, expensive experimentation.
A Blog post by Ai2 on Hugging Face
Research Manager Mike Walker reflects on a career spanning hacker culture, cybersecurity, and AI, sharing lessons about trust, teamwork, leadership, and why solving difficult problems requires curiosity, judgment, agility—and an understanding of the rules. The post Learn the rules: The hacker mindset appeared first on Microsoft Research.
Learn how Google Antigravity and our Cheminformatics Skills accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles.
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