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18,068 papers
A central challenge in de novo protein design is generating proteins with desired structural and functional properties. Existing design models typically require a dedicated input representation for each property, limiting the design objectives they support. We develop Prompteina, the first all-atom structure generation...
A memory that reproduces every current prediction may still have forgotten how to learn from the next observation. We characterize this distinction for exact cumulative learning and attention. For smooth convex residual losses with unrestricted real features and labels, a continuous recurrent state of fixed dimension e...
Partially Informed Stochastic Optimization (PISO) is introduced, which combines the available gradient component with a running estimate of the residual to establish convergence guarantees that depend on the residual's variation and initial magnitude, without requiring a uniform bound on the unavailable gradient compon...
Generative molecular design typically relies on over-generation and post-hoc filtering. Inference-time steering methods like Feynman-Kac (FK) steering improve efficiency by biasing trajectories toward high-reward candidates, yet they optimize within a single fixed configuration. In de novo nanobody design, upfront comm...
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Coding agents often make useful progress before they fail, but retry-from-scratch discards the machine state created along the way. This makes failure recovery an interesting search problem: if intermediate environment states preserve meaningful progress, restoring and branching from them could outperform repeatedly re...
An ideal (language) model must continually update its knowledge. Existing work largely focuses on making these updates efficient after training. We investigate how the organization of time-varying knowledge during pre-training shapes the efficiency of subsequent updates. Models trained on chronologically ordered knowle...
It is shown that self-conditioning corrects a train/inference mismatch by exposing the model to inference-like states that are otherwise rare during training, and cross-entropy drives embeddings towards a geometry whose decoding error rate closely matches the one-hot one.
In clinical practice, experts often begin by converting raw inputs into a set of expert features before making a decision. While black-box models trained on raw input can outperform models trained on expert views, it remains unclear what predictive signal the raw model exploits beyond what the expert view captures. We...
Representations of supervised datasets support higher-level machine-learning tasks such as dataset retrieval and distribution-shift monitoring. However, existing approaches typically rely either on hand-crafted meta-features or on dataset encoders trained specifically for representation learning. We introduce TabMF, a...
Flow-matching and diffusion models are increasingly used as priors for linear inverse problems, however, most methods are bespoke to one class of trajectory prior. Plug-and-play methods have been proposed, however these implicitly decorrelate the guided trajectory, resulting in broad priors that can struggle when data...
Large language models (LLMs) have shown strong results in classical code generation and are increasingly used to write the unit tests that safeguard that code. Whether they can do the same for quantum software is less clear, because quantum programs are probabilistic, depend on numerical tolerances, and are judged by d...
Momentum methods such as STORM and second-order momentum track the gradient by adding a transport correction to momentum, at the cost of an extra oracle call per iteration. We introduce randomized momentum transport, which evaluates the correction with probability $q$ and otherwise uses a cheap prediction, with importa...
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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